[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone

C21H26N6OS — CID 118667114

IUPAC[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cscn3)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C21H26N6OS/c1-14-6-8-25(10-14)20-15(2)11-27-19(23-20)9-16(24-27)18-5-3-4-7-26(18)21(28)17-12-29-13-22-17/h9,11-14,18H,3-8,10H2,1-2H3/t14-,18-/m0/s1
InChIKeyNNDUFBZDBXNFQP-KSSFIOAISA-N
MW410.55 g/mol
LogP3.71
Rot. Bonds3

About [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone

[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 118667114) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID118667114
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cscn3)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C21H26N6OS/c1-14-6-8-25(10-14)20-15(2)11-27-19(23-20)9-16(24-27)18-5-3-4-7-26(18)21(28)17-12-29-13-22-17/h9,11-14,18H,3-8,10H2,1-2H3/t14-,18-/m0/s1
InChIKeyNNDUFBZDBXNFQP-KSSFIOAISA-N
XLogP3.71
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 118667114) is [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cscn3)cc2nc1N1CC[C@H](C)C1.
What is the InChIKey of [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is NNDUFBZDBXNFQP-KSSFIOAISA-N. The full InChI is InChI=1S/C21H26N6OS/c1-14-6-8-25(10-14)20-15(2)11-27-19(23-20)9-16(24-27)18-5-3-4-7-26(18)21(28)17-12-29-13-22-17/h9,11-14,18H,3-8,10H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 410.55 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 118667114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).