N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide

C23H22ClFN6O — CID 11604864

IUPACN-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide
SMILESO=C(C#CCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C23H22ClFN6O/c24-18-12-16(7-8-19(18)25)29-23-17-13-21(26-14-20(17)27-15-28-23)30-22(32)6-2-5-11-31-9-3-1-4-10-31/h7-8,12-15H,1,3-5,9-11H2,(H,26,30,32)(H,27,28,29)
InChIKeyFKXXCQSSSCJHOZ-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.38
Rot. Bonds5

About N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide

N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide (PubChem CID 11604864) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide
PubChem CID11604864
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide
SMILESO=C(C#CCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C23H22ClFN6O/c24-18-12-16(7-8-19(18)25)29-23-17-13-21(26-14-20(17)27-15-28-23)30-22(32)6-2-5-11-31-9-3-1-4-10-31/h7-8,12-15H,1,3-5,9-11H2,(H,26,30,32)(H,27,28,29)
InChIKeyFKXXCQSSSCJHOZ-UHFFFAOYSA-N
XLogP4.38
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide (CID 11604864) is N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide is O=C(C#CCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide?
The InChIKey is FKXXCQSSSCJHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c24-18-12-16(7-8-19(18)25)29-23-17-13-21(26-14-20(17)27-15-28-23)30-22(32)6-2-5-11-31-9-3-1-4-10-31/h7-8,12-15H,1,3-5,9-11H2,(H,26,30,32)(H,27,28,29).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide?
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide has a molecular weight of 452.92 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-piperidin-1-ylpent-2-ynamide is sourced from PubChem (CID 11604864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).