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

C24H30N6O3 — CID 58029892

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1O
InChIInChI=1S/C24H30N6O3/c1-15-13-30-21(26-23(15)28-11-9-16(25)14-28)12-18(27-30)19-7-3-4-10-29(19)24(32)17-6-5-8-20(33-2)22(17)31/h5-6,8,12-13,16,19,31H,3-4,7,9-11,14,25H2,1-2H3/t16-,19-/m0/s1
InChIKeyFPQADFYUHKFALN-LPHOPBHVSA-N
MW450.54 g/mol
LogP2.66
Rot. Bonds4

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

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone (PubChem CID 58029892) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 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]-(2-hydroxy-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
PubChem CID58029892
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1O
InChIInChI=1S/C24H30N6O3/c1-15-13-30-21(26-23(15)28-11-9-16(25)14-28)12-18(27-30)19-7-3-4-10-29(19)24(32)17-6-5-8-20(33-2)22(17)31/h5-6,8,12-13,16,19,31H,3-4,7,9-11,14,25H2,1-2H3/t16-,19-/m0/s1
InChIKeyFPQADFYUHKFALN-LPHOPBHVSA-N
XLogP2.66
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-(2-hydroxy-3-methoxyphenyl)methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone (CID 58029892) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)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]-(2-hydroxy-3-methoxyphenyl)methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1O.
What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone?
The InChIKey is FPQADFYUHKFALN-LPHOPBHVSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-15-13-30-21(26-23(15)28-11-9-16(25)14-28)12-18(27-30)19-7-3-4-10-29(19)24(32)17-6-5-8-20(33-2)22(17)31/h5-6,8,12-13,16,19,31H,3-4,7,9-11,14,25H2,1-2H3/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]-(2-hydroxy-3-methoxyphenyl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone has a molecular weight of 450.54 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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]-(2-hydroxy-3-methoxyphenyl)methanone is sourced from PubChem (CID 58029892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).