1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one

C22H25N5OS — CID 125004494

IUPAC1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCc1nc(Nc2ncc(C)s2)cc([C@H]2CCN(C(=O)CCc3ccccc3)C2)n1
InChIInChI=1S/C22H25N5OS/c1-15-13-23-22(29-15)26-20-12-19(24-16(2)25-20)18-10-11-27(14-18)21(28)9-8-17-6-4-3-5-7-17/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,23,24,25,26)/t18-/m0/s1
InChIKeySYVAZGFVVKAJEI-SFHVURJKSA-N
MW407.54 g/mol
LogP4.24
Rot. Bonds6

About 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 125004494) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID125004494
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCc1nc(Nc2ncc(C)s2)cc([C@H]2CCN(C(=O)CCc3ccccc3)C2)n1
InChIInChI=1S/C22H25N5OS/c1-15-13-23-22(29-15)26-20-12-19(24-16(2)25-20)18-10-11-27(14-18)21(28)9-8-17-6-4-3-5-7-17/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,23,24,25,26)/t18-/m0/s1
InChIKeySYVAZGFVVKAJEI-SFHVURJKSA-N
XLogP4.24
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 125004494) is 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one is Cc1nc(Nc2ncc(C)s2)cc([C@H]2CCN(C(=O)CCc3ccccc3)C2)n1.
What is the InChIKey of 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is SYVAZGFVVKAJEI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-15-13-23-22(29-15)26-20-12-19(24-16(2)25-20)18-10-11-27(14-18)21(28)9-8-17-6-4-3-5-7-17/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,23,24,25,26)/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 407.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 125004494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).