4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

C29H30FN7O3 — CID 175864137

IUPAC4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
SMILESCc1cc(C)c(-c2nc(N3CCOCC3)ncc2C(N)=O)cc1C(=O)N1CCC(F)(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C29H30FN7O3/c1-18-13-19(2)22(27(39)36-7-5-29(30,6-8-36)24-4-3-20(15-31)16-33-24)14-21(18)25-23(26(32)38)17-34-28(35-25)37-9-11-40-12-10-37/h3-4,13-14,16-17H,5-12H2,1-2H3,(H2,32,38)
InChIKeyUKJKUPWWXRYHCR-UHFFFAOYSA-N
MW543.60 g/mol
LogP3.06
Rot. Bonds5

About 4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide (PubChem CID 175864137) has the molecular formula C29H30FN7O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is 4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
PubChem CID175864137
Molecular FormulaC29H30FN7O3
Molecular Weight543.60 g/mol
Exact Mass543.24
IUPAC Name4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
SMILESCc1cc(C)c(-c2nc(N3CCOCC3)ncc2C(N)=O)cc1C(=O)N1CCC(F)(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C29H30FN7O3/c1-18-13-19(2)22(27(39)36-7-5-29(30,6-8-36)24-4-3-20(15-31)16-33-24)14-21(18)25-23(26(32)38)17-34-28(35-25)37-9-11-40-12-10-37/h3-4,13-14,16-17H,5-12H2,1-2H3,(H2,32,38)
InChIKeyUKJKUPWWXRYHCR-UHFFFAOYSA-N
XLogP3.06
TPSA138.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide (CID 175864137) is 4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide is Cc1cc(C)c(-c2nc(N3CCOCC3)ncc2C(N)=O)cc1C(=O)N1CCC(F)(c2ccc(C#N)cn2)CC1.
What is the InChIKey of 4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide?
The InChIKey is UKJKUPWWXRYHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O3/c1-18-13-19(2)22(27(39)36-7-5-29(30,6-8-36)24-4-3-20(15-31)16-33-24)14-21(18)25-23(26(32)38)17-34-28(35-25)37-9-11-40-12-10-37/h3-4,13-14,16-17H,5-12H2,1-2H3,(H2,32,38).
What are the key properties of 4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide?
4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide has a molecular weight of 543.60 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 175864137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).