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

C20H19FN6O3 — CID 158189067

IUPACN-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide
SMILESC#CCCC(=O)Nc1cnn2c(NC)cc(Nc3cc(F)cc4c3OCCO4)nc12
InChIInChI=1S/C20H19FN6O3/c1-3-4-5-18(28)25-14-11-23-27-17(22-2)10-16(26-20(14)27)24-13-8-12(21)9-15-19(13)30-7-6-29-15/h1,8-11,22H,4-7H2,2H3,(H,24,26)(H,25,28)
InChIKeyYMGOLKREQNNIGX-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.78
Rot. Bonds6

About 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

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 (PubChem CID 158189067) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide
PubChem CID158189067
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC NameN-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]pent-4-ynamide
SMILESC#CCCC(=O)Nc1cnn2c(NC)cc(Nc3cc(F)cc4c3OCCO4)nc12
InChIInChI=1S/C20H19FN6O3/c1-3-4-5-18(28)25-14-11-23-27-17(22-2)10-16(26-20(14)27)24-13-8-12(21)9-15-19(13)30-7-6-29-15/h1,8-11,22H,4-7H2,2H3,(H,24,26)(H,25,28)
InChIKeyYMGOLKREQNNIGX-UHFFFAOYSA-N
XLogP2.78
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCCC(=O)Nc1cnn2c(NC)cc(Nc3cc(F)cc4c3OCCO4)nc12.
What is the InChIKey of 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?
The InChIKey is YMGOLKREQNNIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-3-4-5-18(28)25-14-11-23-27-17(22-2)10-16(26-20(14)27)24-13-8-12(21)9-15-19(13)30-7-6-29-15/h1,8-11,22H,4-7H2,2H3,(H,24,26)(H,25,28).
What are the key properties of 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?
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 has a molecular weight of 410.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158189067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).