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

C30H29ClN6O2 — CID 70934515

IUPAC6-[2-chloro-4-(furan-3-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3ccoc3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C30H29ClN6O2/c1-3-37-28-22(16-26(29(37)38)25-9-4-20(17-27(25)31)21-10-15-39-19-21)18-32-30(34-28)33-23-5-7-24(8-6-23)36-13-11-35(2)12-14-36/h4-10,15-19H,3,11-14H2,1-2H3,(H,32,33,34)
InChIKeyPJCGGUABDSMPTF-UHFFFAOYSA-N
MW541.06 g/mol
LogP5.89
Rot. Bonds6

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

6-[2-chloro-4-(furan-3-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934515) has the molecular formula C30H29ClN6O2 and a molecular weight of 541.06 g/mol. Its IUPAC name is 6-[2-chloro-4-(furan-3-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-(furan-3-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934515
Molecular FormulaC30H29ClN6O2
Molecular Weight541.06 g/mol
Exact Mass540.20
IUPAC Name6-[2-chloro-4-(furan-3-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3ccoc3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C30H29ClN6O2/c1-3-37-28-22(16-26(29(37)38)25-9-4-20(17-27(25)31)21-10-15-39-19-21)18-32-30(34-28)33-23-5-7-24(8-6-23)36-13-11-35(2)12-14-36/h4-10,15-19H,3,11-14H2,1-2H3,(H,32,33,34)
InChIKeyPJCGGUABDSMPTF-UHFFFAOYSA-N
XLogP5.89
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.06
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(furan-3-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-(furan-3-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 70934515) is 6-[2-chloro-4-(furan-3-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-(furan-3-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-(furan-3-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3ccoc3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 6-[2-chloro-4-(furan-3-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PJCGGUABDSMPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O2/c1-3-37-28-22(16-26(29(37)38)25-9-4-20(17-27(25)31)21-10-15-39-19-21)18-32-30(34-28)33-23-5-7-24(8-6-23)36-13-11-35(2)12-14-36/h4-10,15-19H,3,11-14H2,1-2H3,(H,32,33,34).
What are the key properties of 6-[2-chloro-4-(furan-3-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(furan-3-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 541.06 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(furan-3-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).