N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide

C60H68N18O9 — CID 157248702

IUPACN-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide
SMILESC#CCCC(=O)Nc1cnn2c(NC)cc(Nc3cccc4c3OCCO4)nc12.CCCC(=O)Nc1cnn2c(NC)cc(Nc3cccc4c3OCCO4)nc12.CCCCCC(=O)Nc1cnn2c(NC)cc(Nc3cccc4c3OCCO4)nc12
InChIInChI=1S/C21H26N6O3.C20H20N6O3.C19H22N6O3/c1-3-4-5-9-19(28)25-15-13-23-27-18(22-2)12-17(26-21(15)27)24-14-7-6-8-16-20(14)30-11-10-29-16;1-3-4-8-18(27)24-14-12-22-26-17(21-2)11-16(25-20(14)26)23-13-6-5-7-15-19(13)29-10-9-28-15;1-3-5-17(26)23-13-11-21-25-16(20-2)10-15(24-19(13)25)22-12-6-4-7-14-18(12)28-9-8-27-14/h6-8,12-13,22H,3-5,9-11H2,1-2H3,(H,24,26)(H,25,28);1,5-7,11-12,21H,4,8-10H2,2H3,(H,23,25)(H,24,27);4,6-7,10-11,20H,3,5,8-9H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyAWBXQTVWSVKHGH-UHFFFAOYSA-N
MW1185.32 g/mol
LogP9.47
Rot. Bonds20

About N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide

N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide (PubChem CID 157248702) has the molecular formula C60H68N18O9 and a molecular weight of 1185.32 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide
PubChem CID157248702
Molecular FormulaC60H68N18O9
Molecular Weight1185.32 g/mol
Exact Mass1184.54
IUPAC NameN-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide
SMILESC#CCCC(=O)Nc1cnn2c(NC)cc(Nc3cccc4c3OCCO4)nc12.CCCC(=O)Nc1cnn2c(NC)cc(Nc3cccc4c3OCCO4)nc12.CCCCCC(=O)Nc1cnn2c(NC)cc(Nc3cccc4c3OCCO4)nc12
InChIInChI=1S/C21H26N6O3.C20H20N6O3.C19H22N6O3/c1-3-4-5-9-19(28)25-15-13-23-27-18(22-2)12-17(26-21(15)27)24-14-7-6-8-16-20(14)30-11-10-29-16;1-3-4-8-18(27)24-14-12-22-26-17(21-2)11-16(25-20(14)26)23-13-6-5-7-15-19(13)29-10-9-28-15;1-3-5-17(26)23-13-11-21-25-16(20-2)10-15(24-19(13)25)22-12-6-4-7-14-18(12)28-9-8-27-14/h6-8,12-13,22H,3-5,9-11H2,1-2H3,(H,24,26)(H,25,28);1,5-7,11-12,21H,4,8-10H2,2H3,(H,23,25)(H,24,27);4,6-7,10-11,20H,3,5,8-9H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyAWBXQTVWSVKHGH-UHFFFAOYSA-N
XLogP9.47
TPSA305.43 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001185.32
LogP ≤ 59.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide with MolForge

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Related Compounds

1-[5-[(7-Fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-(2-methoxyethyl)urea
CID 156337948
1-[5-[(6-Fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-prop-2-ynylurea
CID 156337952
2-[[5-[(7-Fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]carbamoylamino]acetamide
CID 156337973
[5-[(7-Fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 156338125
1-[5-[(7-Fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-prop-2-ynylurea
CID 156338160
2-cyclobutyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 157159307
N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide
CID 157459556
N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide
CID 157477378
3-cyano-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide
CID 157745735
N-[5-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide
CID 157800683
2-cyclopropyl-N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 157885629
N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide
CID 158189067

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide?
The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide (CID 157248702) is N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide is C#CCCC(=O)Nc1cnn2c(NC)cc(Nc3cccc4c3OCCO4)nc12.CCCC(=O)Nc1cnn2c(NC)cc(Nc3cccc4c3OCCO4)nc12.CCCCCC(=O)Nc1cnn2c(NC)cc(Nc3cccc4c3OCCO4)nc12.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide?
The InChIKey is AWBXQTVWSVKHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3.C20H20N6O3.C19H22N6O3/c1-3-4-5-9-19(28)25-15-13-23-27-18(22-2)12-17(26-21(15)27)24-14-7-6-8-16-20(14)30-11-10-29-16;1-3-4-8-18(27)24-14-12-22-26-17(21-2)11-16(25-20(14)26)23-13-6-5-7-15-19(13)29-10-9-28-15;1-3-5-17(26)23-13-11-21-25-16(20-2)10-15(24-19(13)25)22-12-6-4-7-14-18(12)28-9-8-27-14/h6-8,12-13,22H,3-5,9-11H2,1-2H3,(H,24,26)(H,25,28);1,5-7,11-12,21H,4,8-10H2,2H3,(H,23,25)(H,24,27);4,6-7,10-11,20H,3,5,8-9H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide?
N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide has a molecular weight of 1185.32 g/mol, XLogP of 9.47, 20 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]hexanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide is sourced from PubChem (CID 157248702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).