N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

C24H29N7O3S — CID 25069572

IUPACN-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC4(CC3)OCCO4)n2)cc1
InChIInChI=1S/C24H29N7O3S/c1-3-22(32)25-17-4-6-18(7-5-17)35-23-27-19(26-20-14-16(2)29-30-20)15-21(28-23)31-10-8-24(9-11-31)33-12-13-34-24/h4-7,14-15H,3,8-13H2,1-2H3,(H,25,32)(H2,26,27,28,29,30)
InChIKeyMWRVZYYZIBRDNE-UHFFFAOYSA-N
MW495.61 g/mol
LogP4.09
Rot. Bonds7

About N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 25069572) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID25069572
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC NameN-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC4(CC3)OCCO4)n2)cc1
InChIInChI=1S/C24H29N7O3S/c1-3-22(32)25-17-4-6-18(7-5-17)35-23-27-19(26-20-14-16(2)29-30-20)15-21(28-23)31-10-8-24(9-11-31)33-12-13-34-24/h4-7,14-15H,3,8-13H2,1-2H3,(H,25,32)(H2,26,27,28,29,30)
InChIKeyMWRVZYYZIBRDNE-UHFFFAOYSA-N
XLogP4.09
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 25069572) is N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC4(CC3)OCCO4)n2)cc1.
What is the InChIKey of N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is MWRVZYYZIBRDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-3-22(32)25-17-4-6-18(7-5-17)35-23-27-19(26-20-14-16(2)29-30-20)15-21(28-23)31-10-8-24(9-11-31)33-12-13-34-24/h4-7,14-15H,3,8-13H2,1-2H3,(H,25,32)(H2,26,27,28,29,30).
What are the key properties of N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 495.61 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 25069572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).