[(E)-4-[4-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium

C35H38ClN10O6+ — CID 159701017

About [(E)-4-[4-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium

[(E)-4-[4-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium (PubChem CID 159701017) has the molecular formula C35H38ClN10O6+ and a molecular weight of 730.21 g/mol. Its IUPAC name is [(E)-4-[4-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: [(E)-4-[4-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium
• PubChem CID: 159701017
• Molecular Formula: C35H38ClN10O6+
• Molecular Weight: 730.21 g/mol
• Exact Mass: 729.27
• IUPAC Name: [(E)-4-[4-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccncn4)nc3n(C3CCN(C(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=CC4)CC3)c2=O)c1
• InChI: InChI=1S/C35H37ClN10O6/c1-46(2,20-22-7-12-38-32(22)45(49)50)15-5-6-30(47)43-13-9-24(10-14-43)44-33-23(19-39-35(42-33)41-29-8-11-37-21-40-29)16-27(34(44)48)26-17-25(51-3)18-28(52-4)31(26)36/h5-6,8,11-12,16-19,21,24H,7,9-10,13-15,20H2,1-4H3/p+1/b6-5+
• InChIKey: YDSPAERNJINYNR-AATRIKPKSA-O
• XLogP: 4.42
• TPSA: 179.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.21
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[4-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium?

The IUPAC name of [(E)-4-[4-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium (CID 159701017) is [(E)-4-[4-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium.

What is the SMILES notation for [(E)-4-[4-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium?

The canonical SMILES for [(E)-4-[4-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccncn4)nc3n(C3CCN(C(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=CC4)CC3)c2=O)c1.

What is the InChIKey of [(E)-4-[4-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium?

The InChIKey is YDSPAERNJINYNR-AATRIKPKSA-O. The full InChI is InChI=1S/C35H37ClN10O6/c1-46(2,20-22-7-12-38-32(22)45(49)50)15-5-6-30(47)43-13-9-24(10-14-43)44-33-23(19-39-35(42-33)41-29-8-11-37-21-40-29)16-27(34(44)48)26-17-25(51-3)18-28(52-4)31(26)36/h5-6,8,11-12,16-19,21,24H,7,9-10,13-15,20H2,1-4H3/p+1/b6-5+.

What are the key properties of [(E)-4-[4-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium?

[(E)-4-[4-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium has a molecular weight of 730.21 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[4-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium is sourced from PubChem (CID 159701017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).