4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride

C18H28ClN7O3 — CID 164628301

IUPAC4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride
SMILESCC(C)C[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)C(=O)NO.Cl
InChIInChI=1S/C18H27N7O3.ClH/c1-11(2)9-13(16(26)24-28)23-17(27)18(19)4-7-25(8-5-18)15-12-3-6-20-14(12)21-10-22-15;/h3,6,10-11,13,28H,4-5,7-9,19H2,1-2H3,(H,23,27)(H,24,26)(H,20,21,22);1H/t13-;/m0./s1
InChIKeySXTZTWBCXVRWOK-ZOWNYOTGSA-N
MW425.92 g/mol
LogP0.71
Rot. Bonds6

About 4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride

4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride (PubChem CID 164628301) has the molecular formula C18H28ClN7O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride
PubChem CID164628301
Molecular FormulaC18H28ClN7O3
Molecular Weight425.92 g/mol
Exact Mass425.19
IUPAC Name4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride
SMILESCC(C)C[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)C(=O)NO.Cl
InChIInChI=1S/C18H27N7O3.ClH/c1-11(2)9-13(16(26)24-28)23-17(27)18(19)4-7-25(8-5-18)15-12-3-6-20-14(12)21-10-22-15;/h3,6,10-11,13,28H,4-5,7-9,19H2,1-2H3,(H,23,27)(H,24,26)(H,20,21,22);1H/t13-;/m0./s1
InChIKeySXTZTWBCXVRWOK-ZOWNYOTGSA-N
XLogP0.71
TPSA149.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride with MolForge

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Related Compounds

1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
4-amino-N-[(4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141814
4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol
CID 142286757
4-amino-N-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 71089180
4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol
CID 178015306
4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 68731425
4-(aminomethyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 59322288
4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141812
4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine
CID 172779000
4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 142704434
(2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172866506
4-amino-N-[(4-chlorophenyl)methylidene]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 176576811

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride (CID 164628301) is 4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride is CC(C)C[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)C(=O)NO.Cl.
What is the InChIKey of 4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride?
The InChIKey is SXTZTWBCXVRWOK-ZOWNYOTGSA-N. The full InChI is InChI=1S/C18H27N7O3.ClH/c1-11(2)9-13(16(26)24-28)23-17(27)18(19)4-7-25(8-5-18)15-12-3-6-20-14(12)21-10-22-15;/h3,6,10-11,13,28H,4-5,7-9,19H2,1-2H3,(H,23,27)(H,24,26)(H,20,21,22);1H/t13-;/m0./s1.
What are the key properties of 4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride?
4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 425.92 g/mol, XLogP of 0.71, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 164628301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).