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

C23H27ClN6O — CID 118667151

IUPAC(5-chloro-3-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cncc(Cl)c3)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C23H27ClN6O/c1-15-6-8-28(13-15)22-16(2)14-30-21(26-22)10-19(27-30)20-5-3-4-7-29(20)23(31)17-9-18(24)12-25-11-17/h9-12,14-15,20H,3-8,13H2,1-2H3/t15-,20-/m0/s1
InChIKeyQKINAMSGWSHFMD-YWZLYKJASA-N
MW438.96 g/mol
LogP4.30
Rot. Bonds3

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

(5-chloro-3-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 118667151) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID118667151
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name(5-chloro-3-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cncc(Cl)c3)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C23H27ClN6O/c1-15-6-8-28(13-15)22-16(2)14-30-21(26-22)10-19(27-30)20-5-3-4-7-29(20)23(31)17-9-18(24)12-25-11-17/h9-12,14-15,20H,3-8,13H2,1-2H3/t15-,20-/m0/s1
InChIKeyQKINAMSGWSHFMD-YWZLYKJASA-N
XLogP4.30
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-3-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 118667151) is (5-chloro-3-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-3-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-3-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cncc(Cl)c3)cc2nc1N1CC[C@H](C)C1.
What is the InChIKey of (5-chloro-3-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is QKINAMSGWSHFMD-YWZLYKJASA-N. The full InChI is InChI=1S/C23H27ClN6O/c1-15-6-8-28(13-15)22-16(2)14-30-21(26-22)10-19(27-30)20-5-3-4-7-29(20)23(31)17-9-18(24)12-25-11-17/h9-12,14-15,20H,3-8,13H2,1-2H3/t15-,20-/m0/s1.
What are the key properties of (5-chloro-3-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
(5-chloro-3-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 438.96 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 118667151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).