[(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate

C24H24N8O2S — CID 166783698

IUPAC[(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)O[C@H]5CCN(C)C5)c4)n3)n2)n1
InChIInChI=1S/C24H24N8O2S/c1-15-4-3-5-18(27-15)22-25-9-6-20(30-22)29-21-7-10-26-24(31-21)28-16-12-19(35-14-16)23(33)34-17-8-11-32(2)13-17/h3-7,9-10,12,14,17H,8,11,13H2,1-2H3,(H2,25,26,28,29,30,31)/t17-/m0/s1
InChIKeySLHKQAIMEXMIGB-KRWDZBQOSA-N
MW488.58 g/mol
LogP4.05
Rot. Bonds7

About [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate

[(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (PubChem CID 166783698) has the molecular formula C24H24N8O2S and a molecular weight of 488.58 g/mol. Its IUPAC name is [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Name[(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
PubChem CID166783698
Molecular FormulaC24H24N8O2S
Molecular Weight488.58 g/mol
Exact Mass488.17
IUPAC Name[(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)O[C@H]5CCN(C)C5)c4)n3)n2)n1
InChIInChI=1S/C24H24N8O2S/c1-15-4-3-5-18(27-15)22-25-9-6-20(30-22)29-21-7-10-26-24(31-21)28-16-12-19(35-14-16)23(33)34-17-8-11-32(2)13-17/h3-7,9-10,12,14,17H,8,11,13H2,1-2H3,(H2,25,26,28,29,30,31)/t17-/m0/s1
InChIKeySLHKQAIMEXMIGB-KRWDZBQOSA-N
XLogP4.05
TPSA118.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate
CID 167553840
azetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate
CID 166035554
[(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylate
CID 167658964
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine
CID 166035922
[(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate
CID 167602154
2-N-[4-(4-aminopiperidin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035888
1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone
CID 166036018
[3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166035746
azetidin-3-yl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate
CID 166035766
2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166783673
azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate
CID 166035573
piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
CID 166035833

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (CID 166783698) is [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)O[C@H]5CCN(C)C5)c4)n3)n2)n1.
What is the InChIKey of [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The InChIKey is SLHKQAIMEXMIGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24N8O2S/c1-15-4-3-5-18(27-15)22-25-9-6-20(30-22)29-21-7-10-26-24(31-21)28-16-12-19(35-14-16)23(33)34-17-8-11-32(2)13-17/h3-7,9-10,12,14,17H,8,11,13H2,1-2H3,(H2,25,26,28,29,30,31)/t17-/m0/s1.
What are the key properties of [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
[(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpyrrolidin-3-yl] 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 166783698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).