6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide

C22H23ClF2N6O3 — CID 176590916

IUPAC6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
SMILESC=CC(=O)N1CC(c2cc(Cl)nc(-c3cc(C(=O)NC)ncn3)c2)O[C@@H](CN2CC(F)(F)C2)C1
InChIInChI=1S/C22H23ClF2N6O3/c1-3-20(32)31-8-14(7-30-10-22(24,25)11-30)34-18(9-31)13-4-16(29-19(23)5-13)15-6-17(21(33)26-2)28-12-27-15/h3-6,12,14,18H,1,7-11H2,2H3,(H,26,33)/t14-,18?/m0/s1
InChIKeyKTPZELZKHLVMPG-PIVQAISJSA-N
MW492.91 g/mol
LogP1.96
Rot. Bonds6

About 6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide

6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide (PubChem CID 176590916) has the molecular formula C22H23ClF2N6O3 and a molecular weight of 492.91 g/mol. Its IUPAC name is 6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
PubChem CID176590916
Molecular FormulaC22H23ClF2N6O3
Molecular Weight492.91 g/mol
Exact Mass492.15
IUPAC Name6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
SMILESC=CC(=O)N1CC(c2cc(Cl)nc(-c3cc(C(=O)NC)ncn3)c2)O[C@@H](CN2CC(F)(F)C2)C1
InChIInChI=1S/C22H23ClF2N6O3/c1-3-20(32)31-8-14(7-30-10-22(24,25)11-30)34-18(9-31)13-4-16(29-19(23)5-13)15-6-17(21(33)26-2)28-12-27-15/h3-6,12,14,18H,1,7-11H2,2H3,(H,26,33)/t14-,18?/m0/s1
InChIKeyKTPZELZKHLVMPG-PIVQAISJSA-N
XLogP1.96
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.91
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590800
6-[6-chloro-4-[4-[(S)-methylsulfinyl]-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-5-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590580
6-[6-chloro-4-[6-[(dimethylamino)methyl]morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590562
6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590772
6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590943
tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate
CID 176590804
6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590819
tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate
CID 176676962
1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 175632195
1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 171499540
2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
CID 156745677
tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate
CID 175633386

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide (CID 176590916) is 6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide is C=CC(=O)N1CC(c2cc(Cl)nc(-c3cc(C(=O)NC)ncn3)c2)O[C@@H](CN2CC(F)(F)C2)C1.
What is the InChIKey of 6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is KTPZELZKHLVMPG-PIVQAISJSA-N. The full InChI is InChI=1S/C22H23ClF2N6O3/c1-3-20(32)31-8-14(7-30-10-22(24,25)11-30)34-18(9-31)13-4-16(29-19(23)5-13)15-6-17(21(33)26-2)28-12-27-15/h3-6,12,14,18H,1,7-11H2,2H3,(H,26,33)/t14-,18?/m0/s1.
What are the key properties of 6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 492.91 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 176590916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).