(2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone

C27H37N7O4 — CID 162353687

IUPAC(2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone
SMILESCCCCOc1nc(N)c2n[nH]c(Cc3ccc(CN4CCN(C(=O)[C@@H](O)C5CC5)CC4)cc3OC)c2n1
InChIInChI=1S/C27H37N7O4/c1-3-4-13-38-27-29-22-20(31-32-23(22)25(28)30-27)15-19-6-5-17(14-21(19)37-2)16-33-9-11-34(12-10-33)26(36)24(35)18-7-8-18/h5-6,14,18,24,35H,3-4,7-13,15-16H2,1-2H3,(H,31,32)(H2,28,29,30)/t24-/m0/s1
InChIKeyKMVXWWDJFSUFCI-DEOSSOPVSA-N
MW523.64 g/mol
LogP2.13
Rot. Bonds11

About (2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone

(2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone (PubChem CID 162353687) has the molecular formula C27H37N7O4 and a molecular weight of 523.64 g/mol. Its IUPAC name is (2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone.

Molecular Properties

Compound Name(2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone
PubChem CID162353687
Molecular FormulaC27H37N7O4
Molecular Weight523.64 g/mol
Exact Mass523.29
IUPAC Name(2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone
SMILESCCCCOc1nc(N)c2n[nH]c(Cc3ccc(CN4CCN(C(=O)[C@@H](O)C5CC5)CC4)cc3OC)c2n1
InChIInChI=1S/C27H37N7O4/c1-3-4-13-38-27-29-22-20(31-32-23(22)25(28)30-27)15-19-6-5-17(14-21(19)37-2)16-33-9-11-34(12-10-33)26(36)24(35)18-7-8-18/h5-6,14,18,24,35H,3-4,7-13,15-16H2,1-2H3,(H,31,32)(H2,28,29,30)/t24-/m0/s1
InChIKeyKMVXWWDJFSUFCI-DEOSSOPVSA-N
XLogP2.13
TPSA142.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone with MolForge

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Related Compounds

5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 162353727
1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione
CID 162353730
[7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate
CID 175174815
5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 162353695
2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol
CID 170741806
1-[1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]piperidin-4-yl]ethanol
CID 106835613
6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741780
2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid
CID 130194496
(2S)-2-hydroxy-2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]acetamide
CID 129489219
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine
CID 58234612
(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol
CID 137472287

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone?
The IUPAC name of (2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone (CID 162353687) is (2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone.
What is the SMILES notation for (2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone?
The canonical SMILES for (2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone is CCCCOc1nc(N)c2n[nH]c(Cc3ccc(CN4CCN(C(=O)[C@@H](O)C5CC5)CC4)cc3OC)c2n1.
What is the InChIKey of (2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone?
The InChIKey is KMVXWWDJFSUFCI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H37N7O4/c1-3-4-13-38-27-29-22-20(31-32-23(22)25(28)30-27)15-19-6-5-17(14-21(19)37-2)16-33-9-11-34(12-10-33)26(36)24(35)18-7-8-18/h5-6,14,18,24,35H,3-4,7-13,15-16H2,1-2H3,(H,31,32)(H2,28,29,30)/t24-/m0/s1.
What are the key properties of (2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone?
(2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone has a molecular weight of 523.64 g/mol, XLogP of 2.13, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone is sourced from PubChem (CID 162353687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).