(Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid

C33H45N9O3 — CID 144678454

IUPAC(Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid
SMILESCC(=O)N1CCN(c2nc3nc(/C(N)=N/C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C33H45N9O3/c1-20-12-14-23(15-13-20)18-42-27-29(35-21(2)24-10-7-11-24)37-31(28(34)36-33(44)45)38-30(27)39-32(42)41-17-16-40(22(3)43)19-26(41)25-8-5-4-6-9-25/h4-6,8-9,20-21,23-24,26H,7,10-19H2,1-3H3,(H2,34,36)(H,44,45)(H,35,37,38)/t20?,21-,23?,26+/m1/s1
InChIKeyRCFZOTOIOLNWKG-DIBZIZCLSA-N
MW615.78 g/mol
LogP5.05
Rot. Bonds8

About (Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid

(Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid (PubChem CID 144678454) has the molecular formula C33H45N9O3 and a molecular weight of 615.78 g/mol. Its IUPAC name is (Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid.

Molecular Properties

Compound Name(Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid
PubChem CID144678454
Molecular FormulaC33H45N9O3
Molecular Weight615.78 g/mol
Exact Mass615.36
IUPAC Name(Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid
SMILESCC(=O)N1CCN(c2nc3nc(/C(N)=N/C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C33H45N9O3/c1-20-12-14-23(15-13-20)18-42-27-29(35-21(2)24-10-7-11-24)37-31(28(34)36-33(44)45)38-30(27)39-32(42)41-17-16-40(22(3)43)19-26(41)25-8-5-4-6-9-25/h4-6,8-9,20-21,23-24,26H,7,10-19H2,1-3H3,(H2,34,36)(H,44,45)(H,35,37,38)/t20?,21-,23?,26+/m1/s1
InChIKeyRCFZOTOIOLNWKG-DIBZIZCLSA-N
XLogP5.05
TPSA154.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid?
The IUPAC name of (Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid (CID 144678454) is (Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid.
What is the SMILES notation for (Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid?
The canonical SMILES for (Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid is CC(=O)N1CCN(c2nc3nc(/C(N)=N/C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)[C@H](c2ccccc2)C1.
What is the InChIKey of (Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid?
The InChIKey is RCFZOTOIOLNWKG-DIBZIZCLSA-N. The full InChI is InChI=1S/C33H45N9O3/c1-20-12-14-23(15-13-20)18-42-27-29(35-21(2)24-10-7-11-24)37-31(28(34)36-33(44)45)38-30(27)39-32(42)41-17-16-40(22(3)43)19-26(41)25-8-5-4-6-9-25/h4-6,8-9,20-21,23-24,26H,7,10-19H2,1-3H3,(H2,34,36)(H,44,45)(H,35,37,38)/t20?,21-,23?,26+/m1/s1.
What are the key properties of (Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid?
(Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid has a molecular weight of 615.78 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid is sourced from PubChem (CID 144678454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).