6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one

C31H30ClN7OS — CID 71255924

IUPAC6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C5CC5)CC4)cc3)nc21
InChIInChI=1S/C31H30ClN7OS/c1-2-39-29-21(15-26(30(39)40)25-10-3-20(16-27(25)32)28-18-33-19-41-28)17-34-31(36-29)35-22-4-6-23(7-5-22)37-11-13-38(14-12-37)24-8-9-24/h3-7,10,15-19,24H,2,8-9,11-14H2,1H3,(H,34,35,36)
InChIKeyITELGFGNAYPQLL-UHFFFAOYSA-N
MW584.15 g/mol
LogP6.28
Rot. Bonds7

About 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 71255924) has the molecular formula C31H30ClN7OS and a molecular weight of 584.15 g/mol. Its IUPAC name is 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one
PubChem CID71255924
Molecular FormulaC31H30ClN7OS
Molecular Weight584.15 g/mol
Exact Mass583.19
IUPAC Name6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C5CC5)CC4)cc3)nc21
InChIInChI=1S/C31H30ClN7OS/c1-2-39-29-21(15-26(30(39)40)25-10-3-20(16-27(25)32)28-18-33-19-41-28)17-34-31(36-29)35-22-4-6-23(7-5-22)37-11-13-38(14-12-37)24-8-9-24/h3-7,10,15-19,24H,2,8-9,11-14H2,1H3,(H,34,35,36)
InChIKeyITELGFGNAYPQLL-UHFFFAOYSA-N
XLogP6.28
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.15
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one (CID 71255924) is 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C5CC5)CC4)cc3)nc21.
What is the InChIKey of 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ITELGFGNAYPQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7OS/c1-2-39-29-21(15-26(30(39)40)25-10-3-20(16-27(25)32)28-18-33-19-41-28)17-34-31(36-29)35-22-4-6-23(7-5-22)37-11-13-38(14-12-37)24-8-9-24/h3-7,10,15-19,24H,2,8-9,11-14H2,1H3,(H,34,35,36).
What are the key properties of 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 584.15 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71255924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).