(2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone

C26H34ClN9O — CID 11997334

IUPAC(2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C26H34ClN9O/c1-4-18-15-35(25-17(3)32-21(13-31-25)24-29-9-10-30-24)16(2)14-36(18)19-7-11-34(12-8-19)26(37)20-5-6-22(27)33-23(20)28/h5-6,9-10,13,16,18-19H,4,7-8,11-12,14-15H2,1-3H3,(H2,28,33)(H,29,30)/t16-,18+/m1/s1
InChIKeyJROWVCANYSYIFH-AEFFLSMTSA-N
MW524.07 g/mol
LogP3.40
Rot. Bonds5

About (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone

(2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 11997334) has the molecular formula C26H34ClN9O and a molecular weight of 524.07 g/mol. Its IUPAC name is (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
PubChem CID11997334
Molecular FormulaC26H34ClN9O
Molecular Weight524.07 g/mol
Exact Mass523.26
IUPAC Name(2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C26H34ClN9O/c1-4-18-15-35(25-17(3)32-21(13-31-25)24-29-9-10-30-24)16(2)14-36(18)19-7-11-34(12-8-19)26(37)20-5-6-22(27)33-23(20)28/h5-6,9-10,13,16,18-19H,4,7-8,11-12,14-15H2,1-3H3,(H2,28,33)(H,29,30)/t16-,18+/m1/s1
InChIKeyJROWVCANYSYIFH-AEFFLSMTSA-N
XLogP3.40
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone (CID 11997334) is (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is JROWVCANYSYIFH-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H34ClN9O/c1-4-18-15-35(25-17(3)32-21(13-31-25)24-29-9-10-30-24)16(2)14-36(18)19-7-11-34(12-8-19)26(37)20-5-6-22(27)33-23(20)28/h5-6,9-10,13,16,18-19H,4,7-8,11-12,14-15H2,1-3H3,(H2,28,33)(H,29,30)/t16-,18+/m1/s1.
What are the key properties of (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
(2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 524.07 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 11997334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).