N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C32H35N9O4 — CID 89285193

IUPACN-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2CNc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C32H35N9O4/c1-4-30(42)35-24-8-5-9-25(17-24)36-31-22(20-33-23-7-6-10-27(18-23)41(43)44)21-34-32(38-31)37-28-12-11-26(19-29(28)45-3)40-15-13-39(2)14-16-40/h4-12,17-19,21,33H,1,13-16,20H2,2-3H3,(H,35,42)(H2,34,36,37,38)
InChIKeyBDRHPERJYHJTPA-UHFFFAOYSA-N
MW609.69 g/mol
LogP5.37
Rot. Bonds12

About N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 89285193) has the molecular formula C32H35N9O4 and a molecular weight of 609.69 g/mol. Its IUPAC name is N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID89285193
Molecular FormulaC32H35N9O4
Molecular Weight609.69 g/mol
Exact Mass609.28
IUPAC NameN-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2CNc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C32H35N9O4/c1-4-30(42)35-24-8-5-9-25(17-24)36-31-22(20-33-23-7-6-10-27(18-23)41(43)44)21-34-32(38-31)37-28-12-11-26(19-29(28)45-3)40-15-13-39(2)14-16-40/h4-12,17-19,21,33H,1,13-16,20H2,2-3H3,(H,35,42)(H2,34,36,37,38)
InChIKeyBDRHPERJYHJTPA-UHFFFAOYSA-N
XLogP5.37
TPSA149.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 89285193) is N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2CNc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BDRHPERJYHJTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N9O4/c1-4-30(42)35-24-8-5-9-25(17-24)36-31-22(20-33-23-7-6-10-27(18-23)41(43)44)21-34-32(38-31)37-28-12-11-26(19-29(28)45-3)40-15-13-39(2)14-16-40/h4-12,17-19,21,33H,1,13-16,20H2,2-3H3,(H,35,42)(H2,34,36,37,38).
What are the key properties of N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 609.69 g/mol, XLogP of 5.37, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 89285193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).