1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C22H24N8OS — CID 121416610

IUPAC1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@@H]4CN(C)C[C@H]4c4nc(C)cs4)ncc32)ccn1
InChIInChI=1S/C22H24N8OS/c1-13-6-16(4-5-23-13)30-19-9-24-20(7-15(19)8-25-30)28-22(31)27-18-11-29(3)10-17(18)21-26-14(2)12-32-21/h4-9,12,17-18H,10-11H2,1-3H3,(H2,24,27,28,31)/t17-,18-/m1/s1
InChIKeyDOPXPPYQDBSDDP-QZTJIDSGSA-N
MW448.56 g/mol
LogP3.11
Rot. Bonds4

About 1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416610) has the molecular formula C22H24N8OS and a molecular weight of 448.56 g/mol. Its IUPAC name is 1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416610
Molecular FormulaC22H24N8OS
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Name1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@@H]4CN(C)C[C@H]4c4nc(C)cs4)ncc32)ccn1
InChIInChI=1S/C22H24N8OS/c1-13-6-16(4-5-23-13)30-19-9-24-20(7-15(19)8-25-30)28-22(31)27-18-11-29(3)10-17(18)21-26-14(2)12-32-21/h4-9,12,17-18H,10-11H2,1-3H3,(H2,24,27,28,31)/t17-,18-/m1/s1
InChIKeyDOPXPPYQDBSDDP-QZTJIDSGSA-N
XLogP3.11
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 117739228
(S)-1-(3-((4-((Dimethylamino)methyl)-6-(thiazolo[5,4-b]pyridin-2-ylamino)pyridin-2-yl)amino)pyrrolidin-1-yl)prop-2-en-1-one (11)
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1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone
CID 89726091
1-[5-Chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea
CID 134217397
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine
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1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
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5-[1-(6-Piperazin-1-yl-2-pyridyl)pyrazolo[4,3-c]pyridin-6-yl]thiazole
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1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 73507153
5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[5,4-c]pyridin-1-ylpyrimidine-4,6-diamine
CID 77107297
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone
CID 89726264

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416610) is 1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)N[C@@H]4CN(C)C[C@H]4c4nc(C)cs4)ncc32)ccn1.
What is the InChIKey of 1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is DOPXPPYQDBSDDP-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H24N8OS/c1-13-6-16(4-5-23-13)30-19-9-24-20(7-15(19)8-25-30)28-22(31)27-18-11-29(3)10-17(18)21-26-14(2)12-32-21/h4-9,12,17-18H,10-11H2,1-3H3,(H2,24,27,28,31)/t17-,18-/m1/s1.
What are the key properties of 1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 448.56 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).