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

C23H25N7OS — CID 121432293

IUPAC1-[(3R,4S)-1-methyl-4-(5-methylthiophen-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]4c4ccc(C)s4)ncc32)ccn1
InChIInChI=1S/C23H25N7OS/c1-14-8-17(6-7-24-14)30-20-11-25-22(9-16(20)10-26-30)28-23(31)27-19-13-29(3)12-18(19)21-5-4-15(2)32-21/h4-11,18-19H,12-13H2,1-3H3,(H2,25,27,28,31)/t18-,19-/m0/s1
InChIKeyAPQXGNCZLGMYPP-OALUTQOASA-N
MW447.57 g/mol
LogP3.71
Rot. Bonds4

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

1-[(3R,4S)-1-methyl-4-(5-methylthiophen-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121432293) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 1-[(3R,4S)-1-methyl-4-(5-methylthiophen-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(3R,4S)-1-methyl-4-(5-methylthiophen-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121432293
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC Name1-[(3R,4S)-1-methyl-4-(5-methylthiophen-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]4c4ccc(C)s4)ncc32)ccn1
InChIInChI=1S/C23H25N7OS/c1-14-8-17(6-7-24-14)30-20-11-25-22(9-16(20)10-26-30)28-23(31)27-19-13-29(3)12-18(19)21-5-4-15(2)32-21/h4-11,18-19H,12-13H2,1-3H3,(H2,25,27,28,31)/t18-,19-/m0/s1
InChIKeyAPQXGNCZLGMYPP-OALUTQOASA-N
XLogP3.71
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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US10100058, Example 36
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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
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-methyl-4-(5-methylthiophen-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(3R,4S)-1-methyl-4-(5-methylthiophen-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121432293) is 1-[(3R,4S)-1-methyl-4-(5-methylthiophen-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-[(3R,4S)-1-methyl-4-(5-methylthiophen-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(3R,4S)-1-methyl-4-(5-methylthiophen-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]4c4ccc(C)s4)ncc32)ccn1.
What is the InChIKey of 1-[(3R,4S)-1-methyl-4-(5-methylthiophen-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is APQXGNCZLGMYPP-OALUTQOASA-N. The full InChI is InChI=1S/C23H25N7OS/c1-14-8-17(6-7-24-14)30-20-11-25-22(9-16(20)10-26-30)28-23(31)27-19-13-29(3)12-18(19)21-5-4-15(2)32-21/h4-11,18-19H,12-13H2,1-3H3,(H2,25,27,28,31)/t18-,19-/m0/s1.
What are the key properties of 1-[(3R,4S)-1-methyl-4-(5-methylthiophen-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(3R,4S)-1-methyl-4-(5-methylthiophen-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 447.57 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-methyl-4-(5-methylthiophen-2-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121432293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).