azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

C19H27N5O — CID 96567439

IUPACazepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone
SMILESCc1nc(N2CCC[C@@H](C(=O)N3CCCCCC3)C2)c2cc[nH]c2n1
InChIInChI=1S/C19H27N5O/c1-14-21-17-16(8-9-20-17)18(22-14)24-12-6-7-15(13-24)19(25)23-10-4-2-3-5-11-23/h8-9,15H,2-7,10-13H2,1H3,(H,20,21,22)/t15-/m1/s1
InChIKeyPULWMJNYVGLCGY-OAHLLOKOSA-N
MW341.46 g/mol
LogP2.89
Rot. Bonds2

About azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone (PubChem CID 96567439) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone
PubChem CID96567439
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Nameazepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone
SMILESCc1nc(N2CCC[C@@H](C(=O)N3CCCCCC3)C2)c2cc[nH]c2n1
InChIInChI=1S/C19H27N5O/c1-14-21-17-16(8-9-20-17)18(22-14)24-12-6-7-15(13-24)19(25)23-10-4-2-3-5-11-23/h8-9,15H,2-7,10-13H2,1H3,(H,20,21,22)/t15-/m1/s1
InChIKeyPULWMJNYVGLCGY-OAHLLOKOSA-N
XLogP2.89
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone with MolForge

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Related Compounds

(3S)-N-(cyclopropylmethyl)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 96566817
2-methyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 67258807
(2S)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122059752
pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone
CID 95556169
[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 94521513
tert-butyl 3-[4-(2-methylquinazolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 166110435
[1-(3,5-dichloro-2-pyridinyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 166600860
[1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 75374153
[1-(1-methylbenzimidazol-2-yl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 166603413
methyl (3R)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 133484605
3-[(2R)-4-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]phenol
CID 97069435
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile
CID 149307694

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone (CID 96567439) is azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone is Cc1nc(N2CCC[C@@H](C(=O)N3CCCCCC3)C2)c2cc[nH]c2n1.
What is the InChIKey of azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The InChIKey is PULWMJNYVGLCGY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N5O/c1-14-21-17-16(8-9-20-17)18(22-14)24-12-6-7-15(13-24)19(25)23-10-4-2-3-5-11-23/h8-9,15H,2-7,10-13H2,1H3,(H,20,21,22)/t15-/m1/s1.
What are the key properties of azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone has a molecular weight of 341.46 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 96567439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).