8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one

C31H34N8O5 — CID 169232677

IUPAC8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCCC(n2c(=O)c(Oc3ccccc3[N+](=O)[O-])cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIInChI=1S/C31H34N8O5/c1-21(40)37-13-5-6-25(20-37)38-29-22(18-28(30(38)41)44-27-8-4-3-7-26(27)39(42)43)19-32-31(34-29)33-23-9-11-24(12-10-23)36-16-14-35(2)15-17-36/h3-4,7-12,18-19,25H,5-6,13-17,20H2,1-2H3,(H,32,33,34)
InChIKeyMLLCIWKRINRSKH-UHFFFAOYSA-N
MW598.66 g/mol
LogP4.17
Rot. Bonds7

About 8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one

8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169232677) has the molecular formula C31H34N8O5 and a molecular weight of 598.66 g/mol. Its IUPAC name is 8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one
PubChem CID169232677
Molecular FormulaC31H34N8O5
Molecular Weight598.66 g/mol
Exact Mass598.27
IUPAC Name8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCCC(n2c(=O)c(Oc3ccccc3[N+](=O)[O-])cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIInChI=1S/C31H34N8O5/c1-21(40)37-13-5-6-25(20-37)38-29-22(18-28(30(38)41)44-27-8-4-3-7-26(27)39(42)43)19-32-31(34-29)33-23-9-11-24(12-10-23)36-16-14-35(2)15-17-36/h3-4,7-12,18-19,25H,5-6,13-17,20H2,1-2H3,(H,32,33,34)
InChIKeyMLLCIWKRINRSKH-UHFFFAOYSA-N
XLogP4.17
TPSA138.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one (CID 169232677) is 8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CCCC(n2c(=O)c(Oc3ccccc3[N+](=O)[O-])cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1.
What is the InChIKey of 8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MLLCIWKRINRSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O5/c1-21(40)37-13-5-6-25(20-37)38-29-22(18-28(30(38)41)44-27-8-4-3-7-26(27)39(42)43)19-32-31(34-29)33-23-9-11-24(12-10-23)36-16-14-35(2)15-17-36/h3-4,7-12,18-19,25H,5-6,13-17,20H2,1-2H3,(H,32,33,34).
What are the key properties of 8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one?
8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 598.66 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-acetylpiperidin-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-nitrophenoxy)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169232677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).