2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C32H38N8O2 — CID 126644489

IUPAC2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cn2)CC1
InChIInChI=1S/C32H38N8O2/c1-38-12-14-40(15-13-38)30-11-10-24(17-34-30)23-8-6-22(7-9-23)21-42-29-5-3-4-28(29)37-32(41)27-16-25(18-35-31(27)33)26-19-36-39(2)20-26/h6-11,16-20,28-29H,3-5,12-15,21H2,1-2H3,(H2,33,35)(H,37,41)/t28-,29-/m0/s1
InChIKeyUXXKVMWSKHYVMZ-VMPREFPWSA-N
MW566.71 g/mol
LogP3.75
Rot. Bonds8

About 2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 126644489) has the molecular formula C32H38N8O2 and a molecular weight of 566.71 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID126644489
Molecular FormulaC32H38N8O2
Molecular Weight566.71 g/mol
Exact Mass566.31
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cn2)CC1
InChIInChI=1S/C32H38N8O2/c1-38-12-14-40(15-13-38)30-11-10-24(17-34-30)23-8-6-22(7-9-23)21-42-29-5-3-4-28(29)37-32(41)27-16-25(18-35-31(27)33)26-19-36-39(2)20-26/h6-11,16-20,28-29H,3-5,12-15,21H2,1-2H3,(H2,33,35)(H,37,41)/t28-,29-/m0/s1
InChIKeyUXXKVMWSKHYVMZ-VMPREFPWSA-N
XLogP3.75
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 126644489) is 2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is CN1CCN(c2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cn2)CC1.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is UXXKVMWSKHYVMZ-VMPREFPWSA-N. The full InChI is InChI=1S/C32H38N8O2/c1-38-12-14-40(15-13-38)30-11-10-24(17-34-30)23-8-6-22(7-9-23)21-42-29-5-3-4-28(29)37-32(41)27-16-25(18-35-31(27)33)26-19-36-39(2)20-26/h6-11,16-20,28-29H,3-5,12-15,21H2,1-2H3,(H2,33,35)(H,37,41)/t28-,29-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 566.71 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S)-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126644489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).