5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide

C20H15ClN6O3 — CID 134297153

IUPAC5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(Oc2ccc(C(=O)c3c[nH]c4ncnc(N)c34)c(Cl)c2)cn1
InChIInChI=1S/C20H15ClN6O3/c1-23-20(29)15-5-3-11(7-24-15)30-10-2-4-12(14(21)6-10)17(28)13-8-25-19-16(13)18(22)26-9-27-19/h2-9H,1H3,(H,23,29)(H3,22,25,26,27)
InChIKeyTYSZZOIIMJXVLS-UHFFFAOYSA-N
MW422.83 g/mol
LogP2.97
Rot. Bonds5

About 5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide

5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 134297153) has the molecular formula C20H15ClN6O3 and a molecular weight of 422.83 g/mol. Its IUPAC name is 5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
PubChem CID134297153
Molecular FormulaC20H15ClN6O3
Molecular Weight422.83 g/mol
Exact Mass422.09
IUPAC Name5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(Oc2ccc(C(=O)c3c[nH]c4ncnc(N)c34)c(Cl)c2)cn1
InChIInChI=1S/C20H15ClN6O3/c1-23-20(29)15-5-3-11(7-24-15)30-10-2-4-12(14(21)6-10)17(28)13-8-25-19-16(13)18(22)26-9-27-19/h2-9H,1H3,(H,23,29)(H3,22,25,26,27)
InChIKeyTYSZZOIIMJXVLS-UHFFFAOYSA-N
XLogP2.97
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone
CID 155367080
4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 155366973
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283326
[2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 164580695
[4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 164580572
1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenyl]-2-(1-methylpyrazol-4-yl)ethanone
CID 134297062
[2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 164580701
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone
CID 170669790
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283140
(2-chloro-4-phenoxyphenyl)-[4-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 170391464
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283521
3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 170083947

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide (CID 134297153) is 5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(Oc2ccc(C(=O)c3c[nH]c4ncnc(N)c34)c(Cl)c2)cn1.
What is the InChIKey of 5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is TYSZZOIIMJXVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6O3/c1-23-20(29)15-5-3-11(7-24-15)30-10-2-4-12(14(21)6-10)17(28)13-8-25-19-16(13)18(22)26-9-27-19/h2-9H,1H3,(H,23,29)(H3,22,25,26,27).
What are the key properties of 5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide?
5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 422.83 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 134297153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).