N-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide

C24H25N9O2S — CID 166035799

IUPACN-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)NCC5(CO)CNC5)c4)n3)n2)n1
InChIInChI=1S/C24H25N9O2S/c1-15-3-2-4-17(29-15)21-26-7-5-19(32-21)31-20-6-8-27-23(33-20)30-16-9-18(36-10-16)22(35)28-13-24(14-34)11-25-12-24/h2-10,25,34H,11-14H2,1H3,(H,28,35)(H2,26,27,30,31,32,33)
InChIKeyBXANPGCUGIGFBD-UHFFFAOYSA-N
MW503.59 g/mol
LogP2.50
Rot. Bonds9

About N-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide

N-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide (PubChem CID 166035799) has the molecular formula C24H25N9O2S and a molecular weight of 503.59 g/mol. Its IUPAC name is N-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide
PubChem CID166035799
Molecular FormulaC24H25N9O2S
Molecular Weight503.59 g/mol
Exact Mass503.19
IUPAC NameN-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)NCC5(CO)CNC5)c4)n3)n2)n1
InChIInChI=1S/C24H25N9O2S/c1-15-3-2-4-17(29-15)21-26-7-5-19(32-21)31-20-6-8-27-23(33-20)30-16-9-18(36-10-16)22(35)28-13-24(14-34)11-25-12-24/h2-10,25,34H,11-14H2,1H3,(H,28,35)(H2,26,27,30,31,32,33)
InChIKeyBXANPGCUGIGFBD-UHFFFAOYSA-N
XLogP2.50
TPSA149.87 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The IUPAC name of N-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide (CID 166035799) is N-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide is Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)NCC5(CO)CNC5)c4)n3)n2)n1.
What is the InChIKey of N-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The InChIKey is BXANPGCUGIGFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O2S/c1-15-3-2-4-17(29-15)21-26-7-5-19(32-21)31-20-6-8-27-23(33-20)30-16-9-18(36-10-16)22(35)28-13-24(14-34)11-25-12-24/h2-10,25,34H,11-14H2,1H3,(H,28,35)(H2,26,27,30,31,32,33).
What are the key properties of N-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
N-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide has a molecular weight of 503.59 g/mol, XLogP of 2.50, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(hydroxymethyl)azetidin-3-yl]methyl]-4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 166035799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).