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

C25H31N5O3 — CID 118667162

IUPAC(2-hydroxy-3-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)c1O
InChIInChI=1S/C25H31N5O3/c1-16-10-12-28(14-16)24-17(2)15-30-22(26-24)13-19(27-30)20-8-4-5-11-29(20)25(32)18-7-6-9-21(33-3)23(18)31/h6-7,9,13,15-16,20,31H,4-5,8,10-12,14H2,1-3H3/t16-,20-/m0/s1
InChIKeyJCXGQTFQCKOHGN-JXFKEZNVSA-N
MW449.56 g/mol
LogP3.97
Rot. Bonds4

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

(2-hydroxy-3-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 118667162) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is (2-hydroxy-3-methoxyphenyl)-[(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(2-hydroxy-3-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID118667162
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name(2-hydroxy-3-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)c1O
InChIInChI=1S/C25H31N5O3/c1-16-10-12-28(14-16)24-17(2)15-30-22(26-24)13-19(27-30)20-8-4-5-11-29(20)25(32)18-7-6-9-21(33-3)23(18)31/h6-7,9,13,15-16,20,31H,4-5,8,10-12,14H2,1-3H3/t16-,20-/m0/s1
InChIKeyJCXGQTFQCKOHGN-JXFKEZNVSA-N
XLogP3.97
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methoxyphenyl)-[(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 (2-hydroxy-3-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 118667162) is (2-hydroxy-3-methoxyphenyl)-[(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 (2-hydroxy-3-methoxyphenyl)-[(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 (2-hydroxy-3-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is COc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)c1O.
What is the InChIKey of (2-hydroxy-3-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is JCXGQTFQCKOHGN-JXFKEZNVSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16-10-12-28(14-16)24-17(2)15-30-22(26-24)13-19(27-30)20-8-4-5-11-29(20)25(32)18-7-6-9-21(33-3)23(18)31/h6-7,9,13,15-16,20,31H,4-5,8,10-12,14H2,1-3H3/t16-,20-/m0/s1.
What are the key properties of (2-hydroxy-3-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
(2-hydroxy-3-methoxyphenyl)-[(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 449.56 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methoxyphenyl)-[(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 118667162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).