6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C34H32ClN7O — CID 70934529

IUPAC6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cccc4[nH]ccc34)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C34H32ClN7O/c1-3-42-32-23(21-37-34(39-32)38-24-8-10-25(11-9-24)41-17-15-40(2)16-18-41)19-29(33(42)43)27-12-7-22(20-30(27)35)26-5-4-6-31-28(26)13-14-36-31/h4-14,19-21,36H,3,15-18H2,1-2H3,(H,37,38,39)
InChIKeyMVKGOKCFKCHHAI-UHFFFAOYSA-N
MW590.13 g/mol
LogP6.78
Rot. Bonds6

About 6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934529) has the molecular formula C34H32ClN7O and a molecular weight of 590.13 g/mol. Its IUPAC name is 6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934529
Molecular FormulaC34H32ClN7O
Molecular Weight590.13 g/mol
Exact Mass589.24
IUPAC Name6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cccc4[nH]ccc34)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C34H32ClN7O/c1-3-42-32-23(21-37-34(39-32)38-24-8-10-25(11-9-24)41-17-15-40(2)16-18-41)19-29(33(42)43)27-12-7-22(20-30(27)35)26-5-4-6-31-28(26)13-14-36-31/h4-14,19-21,36H,3,15-18H2,1-2H3,(H,37,38,39)
InChIKeyMVKGOKCFKCHHAI-UHFFFAOYSA-N
XLogP6.78
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.13
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 70934529) is 6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cccc4[nH]ccc34)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MVKGOKCFKCHHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN7O/c1-3-42-32-23(21-37-34(39-32)38-24-8-10-25(11-9-24)41-17-15-40(2)16-18-41)19-29(33(42)43)27-12-7-22(20-30(27)35)26-5-4-6-31-28(26)13-14-36-31/h4-14,19-21,36H,3,15-18H2,1-2H3,(H,37,38,39).
What are the key properties of 6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 590.13 g/mol, XLogP of 6.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).