4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C29H32Cl2N6O3 — CID 90899265

IUPAC4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOCCOn1c(=O)ccc2c(-c3c(Cl)cccc3Cl)nc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc21
InChIInChI=1S/C29H32Cl2N6O3/c1-19(2)35-13-15-36(16-14-35)21-9-7-20(8-10-21)32-29-33-27(26-23(30)5-4-6-24(26)31)22-11-12-25(38)37(28(22)34-29)40-18-17-39-3/h4-12,19H,13-18H2,1-3H3,(H,32,33,34)
InChIKeyKVPNFRGMJVSFPQ-UHFFFAOYSA-N
MW583.52 g/mol
LogP5.11
Rot. Bonds9

About 4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90899265) has the molecular formula C29H32Cl2N6O3 and a molecular weight of 583.52 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID90899265
Molecular FormulaC29H32Cl2N6O3
Molecular Weight583.52 g/mol
Exact Mass582.19
IUPAC Name4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOCCOn1c(=O)ccc2c(-c3c(Cl)cccc3Cl)nc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc21
InChIInChI=1S/C29H32Cl2N6O3/c1-19(2)35-13-15-36(16-14-35)21-9-7-20(8-10-21)32-29-33-27(26-23(30)5-4-6-24(26)31)22-11-12-25(38)37(28(22)34-29)40-18-17-39-3/h4-12,19H,13-18H2,1-3H3,(H,32,33,34)
InChIKeyKVPNFRGMJVSFPQ-UHFFFAOYSA-N
XLogP5.11
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 90899265) is 4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is COCCOn1c(=O)ccc2c(-c3c(Cl)cccc3Cl)nc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc21.
What is the InChIKey of 4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is KVPNFRGMJVSFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N6O3/c1-19(2)35-13-15-36(16-14-35)21-9-7-20(8-10-21)32-29-33-27(26-23(30)5-4-6-24(26)31)22-11-12-25(38)37(28(22)34-29)40-18-17-39-3/h4-12,19H,13-18H2,1-3H3,(H,32,33,34).
What are the key properties of 4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 583.52 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)-8-(2-methoxyethoxy)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90899265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).