4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one

C19H20N6OS — CID 158058201

IUPAC4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one
SMILESCc1cc(Cc2nc(NC(C)C)c3c(ccn3-c3cc[nH]c(=O)c3)n2)sn1
InChIInChI=1S/C19H20N6OS/c1-11(2)21-19-18-15(5-7-25(18)13-4-6-20-17(26)9-13)22-16(23-19)10-14-8-12(3)24-27-14/h4-9,11H,10H2,1-3H3,(H,20,26)(H,21,22,23)
InChIKeyFKICWDHRDIEWJN-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.28
Rot. Bonds5

About 4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one

4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one (PubChem CID 158058201) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one
PubChem CID158058201
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one
SMILESCc1cc(Cc2nc(NC(C)C)c3c(ccn3-c3cc[nH]c(=O)c3)n2)sn1
InChIInChI=1S/C19H20N6OS/c1-11(2)21-19-18-15(5-7-25(18)13-4-6-20-17(26)9-13)22-16(23-19)10-14-8-12(3)24-27-14/h4-9,11H,10H2,1-3H3,(H,20,26)(H,21,22,23)
InChIKeyFKICWDHRDIEWJN-UHFFFAOYSA-N
XLogP3.28
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one (CID 158058201) is 4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one is Cc1cc(Cc2nc(NC(C)C)c3c(ccn3-c3cc[nH]c(=O)c3)n2)sn1.
What is the InChIKey of 4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one?
The InChIKey is FKICWDHRDIEWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-11(2)21-19-18-15(5-7-25(18)13-4-6-20-17(26)9-13)22-16(23-19)10-14-8-12(3)24-27-14/h4-9,11H,10H2,1-3H3,(H,20,26)(H,21,22,23).
What are the key properties of 4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one?
4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one has a molecular weight of 380.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-1H-pyridin-2-one is sourced from PubChem (CID 158058201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).