N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide

C27H29N9O4 — CID 23963114

IUPACN-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide
SMILESC=CCNc1nc(N2CCN(C(=O)Nc3ccc(OC)cc3)CC2)nc2c1ncn2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H29N9O4/c1-3-12-28-24-23-25(35(18-29-23)17-19-4-8-21(9-5-19)36(38)39)32-26(31-24)33-13-15-34(16-14-33)27(37)30-20-6-10-22(40-2)11-7-20/h3-11,18H,1,12-17H2,2H3,(H,30,37)(H,28,31,32)
InChIKeySHKYCHUJAMWQEF-UHFFFAOYSA-N
MW543.59 g/mol
LogP3.74
Rot. Bonds9

About N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide

N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide (PubChem CID 23963114) has the molecular formula C27H29N9O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide
PubChem CID23963114
Molecular FormulaC27H29N9O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC NameN-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide
SMILESC=CCNc1nc(N2CCN(C(=O)Nc3ccc(OC)cc3)CC2)nc2c1ncn2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H29N9O4/c1-3-12-28-24-23-25(35(18-29-23)17-19-4-8-21(9-5-19)36(38)39)32-26(31-24)33-13-15-34(16-14-33)27(37)30-20-6-10-22(40-2)11-7-20/h3-11,18H,1,12-17H2,2H3,(H,30,37)(H,28,31,32)
InChIKeySHKYCHUJAMWQEF-UHFFFAOYSA-N
XLogP3.74
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide (CID 23963114) is N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide is C=CCNc1nc(N2CCN(C(=O)Nc3ccc(OC)cc3)CC2)nc2c1ncn2Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide?
The InChIKey is SHKYCHUJAMWQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O4/c1-3-12-28-24-23-25(35(18-29-23)17-19-4-8-21(9-5-19)36(38)39)32-26(31-24)33-13-15-34(16-14-33)27(37)30-20-6-10-22(40-2)11-7-20/h3-11,18H,1,12-17H2,2H3,(H,30,37)(H,28,31,32).
What are the key properties of N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide?
N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide has a molecular weight of 543.59 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 23963114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).