(4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C18H22N6OS — CID 129003141

IUPAC(4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nc(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)c2c(C)csc2n1
InChIInChI=1S/C18H22N6OS/c1-10-9-26-18-15(10)17(21-11(2)22-18)19-6-12-5-14(25)24(4)16(12)13-7-20-23(3)8-13/h7-9,12,16H,5-6H2,1-4H3,(H,19,21,22)/t12-,16+/m0/s1
InChIKeyZEQKWMDOKPGUKX-BLLLJJGKSA-N
MW370.48 g/mol
LogP2.67
Rot. Bonds4

About (4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129003141) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is (4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID129003141
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name(4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nc(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)c2c(C)csc2n1
InChIInChI=1S/C18H22N6OS/c1-10-9-26-18-15(10)17(21-11(2)22-18)19-6-12-5-14(25)24(4)16(12)13-7-20-23(3)8-13/h7-9,12,16H,5-6H2,1-4H3,(H,19,21,22)/t12-,16+/m0/s1
InChIKeyZEQKWMDOKPGUKX-BLLLJJGKSA-N
XLogP2.67
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one with MolForge

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Related Compounds

(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(8-methylquinazolin-4-yl)amino]methyl]pyrrolidin-2-one
CID 129003809
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CID 128992027
5-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methylpyrimidine-2,4-dione
CID 154772434
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(5-propan-2-yl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-2-one
CID 129005175
(4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129336602
N-[2-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopentyl]methanesulfonamide
CID 133491144
N-ethyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 130667435
(4S,5R)-4-[[(5,7-dimethylimidazo[1,2-a]pyrimidin-3-yl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 128969122
(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005018
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one
CID 129003849
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one
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(4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129337442

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 129003141) is (4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is Cc1nc(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)c2c(C)csc2n1.
What is the InChIKey of (4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is ZEQKWMDOKPGUKX-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-10-9-26-18-15(10)17(21-11(2)22-18)19-6-12-5-14(25)24(4)16(12)13-7-20-23(3)8-13/h7-9,12,16H,5-6H2,1-4H3,(H,19,21,22)/t12-,16+/m0/s1.
What are the key properties of (4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 370.48 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129003141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).