6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide

C20H22ClN5O4 — CID 176590800

IUPAC6-[6-chloro-4-[(6R)-6-(methoxymethyl)-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](COC)C1
InChIInChI=1S/C20H22ClN5O4/c1-4-19(27)26-8-13(10-29-3)30-17(9-26)12-5-15(25-18(21)6-12)14-7-16(20(28)22-2)24-11-23-14/h4-7,11,13,17H,1,8-10H2,2-3H3,(H,22,28)/t13-,17?/m1/s1
InChIKeyLXIBXMCAYLOAOO-FWJOYPJLSA-N
MW431.88 g/mol
LogP1.65
Rot. Bonds6

About 6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide

6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide (PubChem CID 176590800) has the molecular formula C20H22ClN5O4 and a molecular weight of 431.88 g/mol. Its IUPAC name is 6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
PubChem CID176590800
Molecular FormulaC20H22ClN5O4
Molecular Weight431.88 g/mol
Exact Mass431.14
IUPAC Name6-[6-chloro-4-[(6R)-6-(methoxymethyl)-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](COC)C1
InChIInChI=1S/C20H22ClN5O4/c1-4-19(27)26-8-13(10-29-3)30-17(9-26)12-5-15(25-18(21)6-12)14-7-16(20(28)22-2)24-11-23-14/h4-7,11,13,17H,1,8-10H2,2-3H3,(H,22,28)/t13-,17?/m1/s1
InChIKeyLXIBXMCAYLOAOO-FWJOYPJLSA-N
XLogP1.65
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 51.65
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'}

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Related Compounds

tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate
CID 176590757
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
6-[6-chloro-4-[6-[(dimethylamino)methyl]morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590562
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-[(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
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
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
tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate
CID 176590951
1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 146365495

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide (CID 176590800) is 6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[6-chloro-4-[(6R)-6-(methoxymethyl)-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](COC)C1.
What is the InChIKey of 6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is LXIBXMCAYLOAOO-FWJOYPJLSA-N. The full InChI is InChI=1S/C20H22ClN5O4/c1-4-19(27)26-8-13(10-29-3)30-17(9-26)12-5-15(25-18(21)6-12)14-7-16(20(28)22-2)24-11-23-14/h4-7,11,13,17H,1,8-10H2,2-3H3,(H,22,28)/t13-,17?/m1/s1.
What are the key properties of 6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 431.88 g/mol, XLogP of 1.65, 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-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 176590800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).