[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone

C19H21N5O — CID 141104827

IUPAC[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2cc3cnc(-c4ccccc4)nc3[nH]2)C[C@H](C)N1
InChIInChI=1S/C19H21N5O/c1-12-10-24(11-13(2)21-12)19(25)16-8-15-9-20-17(23-18(15)22-16)14-6-4-3-5-7-14/h3-9,12-13,21H,10-11H2,1-2H3,(H,20,22,23)/t12-,13+
InChIKeySSKZYLJDZOGKGB-BETUJISGSA-N
MW335.41 g/mol
LogP2.45
Rot. Bonds2

About [(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone

[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone (PubChem CID 141104827) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is [(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
PubChem CID141104827
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2cc3cnc(-c4ccccc4)nc3[nH]2)C[C@H](C)N1
InChIInChI=1S/C19H21N5O/c1-12-10-24(11-13(2)21-12)19(25)16-8-15-9-20-17(23-18(15)22-16)14-6-4-3-5-7-14/h3-9,12-13,21H,10-11H2,1-2H3,(H,20,22,23)/t12-,13+
InChIKeySSKZYLJDZOGKGB-BETUJISGSA-N
XLogP2.45
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 141104835
(4-methoxy-4-phenylpiperidin-1-yl)-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 141104898
N-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128439
4-phenyl-1-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carbaldehyde
CID 141104840
[4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 141104891
[4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 141104902
(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788
(3,5-dimethylpiperazin-1-yl)-pyridin-2-ylmethanone;dihydrochloride
CID 119564691
(6-amino-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 141132994
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(1H-indazol-5-yl)methanone
CID 124589837
6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one
CID 124589386
(3S,4S)-4-methyl-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)pyrrolidine-3-carboxamide
CID 128984238

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
The IUPAC name of [(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone (CID 141104827) is [(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for [(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
The canonical SMILES for [(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone is C[C@@H]1CN(C(=O)c2cc3cnc(-c4ccccc4)nc3[nH]2)C[C@H](C)N1.
What is the InChIKey of [(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
The InChIKey is SSKZYLJDZOGKGB-BETUJISGSA-N. The full InChI is InChI=1S/C19H21N5O/c1-12-10-24(11-13(2)21-12)19(25)16-8-15-9-20-17(23-18(15)22-16)14-6-4-3-5-7-14/h3-9,12-13,21H,10-11H2,1-2H3,(H,20,22,23)/t12-,13+.
What are the key properties of [(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone has a molecular weight of 335.41 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 141104827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).