[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone

C22H27N5O — CID 134283278

IUPAC[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(N(C)C)CC3)c12
InChIInChI=1S/C22H27N5O/c1-14-6-4-5-7-17(14)20(28)18-12-23-21-19(18)22(25-13-24-21)26-15-8-10-16(11-9-15)27(2)3/h4-7,12-13,15-16H,8-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyDDWSBGOHBJDQAB-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.78
Rot. Bonds5

About [4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone

[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone (PubChem CID 134283278) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
PubChem CID134283278
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(N(C)C)CC3)c12
InChIInChI=1S/C22H27N5O/c1-14-6-4-5-7-17(14)20(28)18-12-23-21-19(18)22(25-13-24-21)26-15-8-10-16(11-9-15)27(2)3/h4-7,12-13,15-16H,8-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyDDWSBGOHBJDQAB-UHFFFAOYSA-N
XLogP3.78
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 160532590
(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide
CID 134282914
acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate
CID 161047385
tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 134283092
(2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide
CID 134283222
(2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134282842
(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide;bis((2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone);(2-chlorophenyl)-[4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
CID 158960006
bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 175783854
N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 134282911
N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 58327706
4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 170088529
tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate
CID 147698557

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone (CID 134283278) is [4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(N(C)C)CC3)c12.
What is the InChIKey of [4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The InChIKey is DDWSBGOHBJDQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-14-6-4-5-7-17(14)20(28)18-12-23-21-19(18)22(25-13-24-21)26-15-8-10-16(11-9-15)27(2)3/h4-7,12-13,15-16H,8-11H2,1-3H3,(H2,23,24,25,26).
What are the key properties of [4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone has a molecular weight of 377.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 134283278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).