(2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide

C23H32ClN9O — CID 122518646

IUPAC(2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide
SMILESCCc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC[C@@]1(N)CCCCN1C(=O)N(N)C(C)C
InChIInChI=1S/C23H32ClN9O/c1-4-15-10-27-21(18-12-29-20-17(18)9-16(24)11-28-20)31-19(15)30-13-23(25)7-5-6-8-32(23)22(34)33(26)14(2)3/h9-12,14H,4-8,13,25-26H2,1-3H3,(H,28,29)(H,27,30,31)/t23-/m1/s1
InChIKeyOIRSPKQVRSVIBN-HSZRJFAPSA-N
MW486.02 g/mol
LogP3.49
Rot. Bonds6

About (2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide

(2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide (PubChem CID 122518646) has the molecular formula C23H32ClN9O and a molecular weight of 486.02 g/mol. Its IUPAC name is (2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide.

Molecular Properties

Compound Name(2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide
PubChem CID122518646
Molecular FormulaC23H32ClN9O
Molecular Weight486.02 g/mol
Exact Mass485.24
IUPAC Name(2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide
SMILESCCc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC[C@@]1(N)CCCCN1C(=O)N(N)C(C)C
InChIInChI=1S/C23H32ClN9O/c1-4-15-10-27-21(18-12-29-20-17(18)9-16(24)11-28-20)31-19(15)30-13-23(25)7-5-6-8-32(23)22(34)33(26)14(2)3/h9-12,14H,4-8,13,25-26H2,1-3H3,(H,28,29)(H,27,30,31)/t23-/m1/s1
InChIKeyOIRSPKQVRSVIBN-HSZRJFAPSA-N
XLogP3.49
TPSA142.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide?
The IUPAC name of (2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide (CID 122518646) is (2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide.
What is the SMILES notation for (2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide?
The canonical SMILES for (2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide is CCc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC[C@@]1(N)CCCCN1C(=O)N(N)C(C)C.
What is the InChIKey of (2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide?
The InChIKey is OIRSPKQVRSVIBN-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H32ClN9O/c1-4-15-10-27-21(18-12-29-20-17(18)9-16(24)11-28-20)31-19(15)30-13-23(25)7-5-6-8-32(23)22(34)33(26)14(2)3/h9-12,14H,4-8,13,25-26H2,1-3H3,(H,28,29)(H,27,30,31)/t23-/m1/s1.
What are the key properties of (2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide?
(2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide has a molecular weight of 486.02 g/mol, XLogP of 3.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carbohydrazide is sourced from PubChem (CID 122518646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).