7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide

C26H27ClF3N7O2 — CID 11410417

IUPAC7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide
SMILESO=C(NCCN1CCOCC1)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C26H27ClF3N7O2/c27-20-2-1-8-31-24(20)37-10-7-19-21(16-37)34-23(25(38)32-9-11-36-12-14-39-15-13-36)35-22(19)33-18-5-3-17(4-6-18)26(28,29)30/h1-6,8H,7,9-16H2,(H,32,38)(H,33,34,35)
InChIKeyGRHJBQJEMYLRPB-UHFFFAOYSA-N
MW562.00 g/mol
LogP3.91
Rot. Bonds7

About 7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide

7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide (PubChem CID 11410417) has the molecular formula C26H27ClF3N7O2 and a molecular weight of 562.00 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide
PubChem CID11410417
Molecular FormulaC26H27ClF3N7O2
Molecular Weight562.00 g/mol
Exact Mass561.19
IUPAC Name7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide
SMILESO=C(NCCN1CCOCC1)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C26H27ClF3N7O2/c27-20-2-1-8-31-24(20)37-10-7-19-21(16-37)34-23(25(38)32-9-11-36-12-14-39-15-13-36)35-22(19)33-18-5-3-17(4-6-18)26(28,29)30/h1-6,8H,7,9-16H2,(H,32,38)(H,33,34,35)
InChIKeyGRHJBQJEMYLRPB-UHFFFAOYSA-N
XLogP3.91
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.00
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide (CID 11410417) is 7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide is O=C(NCCN1CCOCC1)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide?
The InChIKey is GRHJBQJEMYLRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N7O2/c27-20-2-1-8-31-24(20)37-10-7-19-21(16-37)34-23(25(38)32-9-11-36-12-14-39-15-13-36)35-22(19)33-18-5-3-17(4-6-18)26(28,29)30/h1-6,8H,7,9-16H2,(H,32,38)(H,33,34,35).
What are the key properties of 7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide?
7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide has a molecular weight of 562.00 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 11410417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).