4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

C19H18ClFN6O — CID 90193885

IUPAC4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESNC(=O)c1ccnc2c(NC3CNCCC3c3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C19H18ClFN6O/c20-13-7-10(1-2-14(13)21)11-3-5-23-8-15(11)27-19-17-16(25-9-26-19)12(18(22)28)4-6-24-17/h1-2,4,6-7,9,11,15,23H,3,5,8H2,(H2,22,28)(H,25,26,27)
InChIKeyXZXCEDAJMZJAQS-UHFFFAOYSA-N
MW400.85 g/mol
LogP2.47
Rot. Bonds4

About 4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (PubChem CID 90193885) has the molecular formula C19H18ClFN6O and a molecular weight of 400.85 g/mol. Its IUPAC name is 4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
PubChem CID90193885
Molecular FormulaC19H18ClFN6O
Molecular Weight400.85 g/mol
Exact Mass400.12
IUPAC Name4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESNC(=O)c1ccnc2c(NC3CNCCC3c3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C19H18ClFN6O/c20-13-7-10(1-2-14(13)21)11-3-5-23-8-15(11)27-19-17-16(25-9-26-19)12(18(22)28)4-6-24-17/h1-2,4,6-7,9,11,15,23H,3,5,8H2,(H2,22,28)(H,25,26,27)
InChIKeyXZXCEDAJMZJAQS-UHFFFAOYSA-N
XLogP2.47
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The IUPAC name of 4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (CID 90193885) is 4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.
What is the SMILES notation for 4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The canonical SMILES for 4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is NC(=O)c1ccnc2c(NC3CNCCC3c3ccc(F)c(Cl)c3)ncnc12.
What is the InChIKey of 4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The InChIKey is XZXCEDAJMZJAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O/c20-13-7-10(1-2-14(13)21)11-3-5-23-8-15(11)27-19-17-16(25-9-26-19)12(18(22)28)4-6-24-17/h1-2,4,6-7,9,11,15,23H,3,5,8H2,(H2,22,28)(H,25,26,27).
What are the key properties of 4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide has a molecular weight of 400.85 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 90193885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).