[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone

C24H29FN6O2 — CID 58029486

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(C)c(F)c3O)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C24H29FN6O2/c1-14-6-7-17(22(32)21(14)25)24(33)30-9-4-3-5-19(30)18-11-20-27-23(15(2)12-31(20)28-18)29-10-8-16(26)13-29/h6-7,11-12,16,19,32H,3-5,8-10,13,26H2,1-2H3/t16-,19-/m0/s1
InChIKeyWSZZXCQUKDRAFB-LPHOPBHVSA-N
MW452.53 g/mol
LogP3.10
Rot. Bonds3

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone (PubChem CID 58029486) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone
PubChem CID58029486
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(C)c(F)c3O)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C24H29FN6O2/c1-14-6-7-17(22(32)21(14)25)24(33)30-9-4-3-5-19(30)18-11-20-27-23(15(2)12-31(20)28-18)29-10-8-16(26)13-29/h6-7,11-12,16,19,32H,3-5,8-10,13,26H2,1-2H3/t16-,19-/m0/s1
InChIKeyWSZZXCQUKDRAFB-LPHOPBHVSA-N
XLogP3.10
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone (CID 58029486) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone.
What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(C)c(F)c3O)cc2nc1N1CC[C@H](N)C1.
What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone?
The InChIKey is WSZZXCQUKDRAFB-LPHOPBHVSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-14-6-7-17(22(32)21(14)25)24(33)30-9-4-3-5-19(30)18-11-20-27-23(15(2)12-31(20)28-18)29-10-8-16(26)13-29/h6-7,11-12,16,19,32H,3-5,8-10,13,26H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone has a molecular weight of 452.53 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-2-hydroxy-4-methylphenyl)methanone is sourced from PubChem (CID 58029486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).