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

C21H26N6O2 — CID 67067008

IUPAC(2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide
SMILESC[C@H](O)[C@@H](Nc1ccccc1)C(=O)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H26N6O2/c1-14(28)18(25-15-6-3-2-4-7-15)21(29)26-16-8-5-11-27(12-16)20-17-9-10-22-19(17)23-13-24-20/h2-4,6-7,9-10,13-14,16,18,25,28H,5,8,11-12H2,1H3,(H,26,29)(H,22,23,24)/t14-,16?,18+/m0/s1
InChIKeyKTIHTAMEKBEVGY-GVVCSIHDSA-N
MW394.48 g/mol
LogP1.90
Rot. Bonds6

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

(2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide (PubChem CID 67067008) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide.

Molecular Properties

Compound Name(2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide
PubChem CID67067008
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide
SMILESC[C@H](O)[C@@H](Nc1ccccc1)C(=O)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H26N6O2/c1-14(28)18(25-15-6-3-2-4-7-15)21(29)26-16-8-5-11-27(12-16)20-17-9-10-22-19(17)23-13-24-20/h2-4,6-7,9-10,13-14,16,18,25,28H,5,8,11-12H2,1H3,(H,26,29)(H,22,23,24)/t14-,16?,18+/m0/s1
InChIKeyKTIHTAMEKBEVGY-GVVCSIHDSA-N
XLogP1.90
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 159172244
2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide
CID 140673514
N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(3-sulfamoylanilino)acetamide
CID 124564707
2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564702
(2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide
CID 51000857
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67969330
2-(3,5-difluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001507
N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 124564664
1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 162105931
2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51000928
N-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]benzamide
CID 51000607
1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986380

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide?
The IUPAC name of (2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide (CID 67067008) is (2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide.
What is the SMILES notation for (2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide?
The canonical SMILES for (2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide is C[C@H](O)[C@@H](Nc1ccccc1)C(=O)NC1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of (2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide?
The InChIKey is KTIHTAMEKBEVGY-GVVCSIHDSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-14(28)18(25-15-6-3-2-4-7-15)21(29)26-16-8-5-11-27(12-16)20-17-9-10-22-19(17)23-13-24-20/h2-4,6-7,9-10,13-14,16,18,25,28H,5,8,11-12H2,1H3,(H,26,29)(H,22,23,24)/t14-,16?,18+/m0/s1.
What are the key properties of (2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide?
(2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide has a molecular weight of 394.48 g/mol, XLogP of 1.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide is sourced from PubChem (CID 67067008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).