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

C22H28N6O — CID 140673514

IUPAC2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide
SMILESCC(C)C(Nc1ccccc1)(C(N)=O)[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H28N6O/c1-15(2)22(21(23)29,27-17-8-4-3-5-9-17)16-7-6-12-28(13-16)20-18-10-11-24-19(18)25-14-26-20/h3-5,8-11,14-16,27H,6-7,12-13H2,1-2H3,(H2,23,29)(H,24,25,26)/t16-,22?/m1/s1
InChIKeyJUMHFUVCBBUQMY-XESZBRCGSA-N
MW392.51 g/mol
LogP3.17
Rot. Bonds6

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

2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide (PubChem CID 140673514) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide.

Molecular Properties

Compound Name2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide
PubChem CID140673514
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide
SMILESCC(C)C(Nc1ccccc1)(C(N)=O)[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H28N6O/c1-15(2)22(21(23)29,27-17-8-4-3-5-9-17)16-7-6-12-28(13-16)20-18-10-11-24-19(18)25-14-26-20/h3-5,8-11,14-16,27H,6-7,12-13H2,1-2H3,(H2,23,29)(H,24,25,26)/t16-,22?/m1/s1
InChIKeyJUMHFUVCBBUQMY-XESZBRCGSA-N
XLogP3.17
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide
CID 67067008
2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 140673524
(1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 159172244
(2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide
CID 51000857
N-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]benzamide
CID 51000607
1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 159412102
1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 162105931
1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea
CID 67986383
1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986384
1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 160559795
1-[2-(2-hydroxypropan-2-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986366
N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 124564664

Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide?
The IUPAC name of 2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide (CID 140673514) is 2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide.
What is the SMILES notation for 2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide?
The canonical SMILES for 2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide is CC(C)C(Nc1ccccc1)(C(N)=O)[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide?
The InChIKey is JUMHFUVCBBUQMY-XESZBRCGSA-N. The full InChI is InChI=1S/C22H28N6O/c1-15(2)22(21(23)29,27-17-8-4-3-5-9-17)16-7-6-12-28(13-16)20-18-10-11-24-19(18)25-14-26-20/h3-5,8-11,14-16,27H,6-7,12-13H2,1-2H3,(H2,23,29)(H,24,25,26)/t16-,22?/m1/s1.
What are the key properties of 2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide?
2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide has a molecular weight of 392.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide is sourced from PubChem (CID 140673514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).