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

C36H45N7O2 — CID 126644363

IUPAC2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN1CCN(C(C)(C)c2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C36H45N7O2/c1-36(2,43-18-16-41(3)17-19-43)30-14-12-27(13-15-30)26-10-8-25(9-11-26)24-45-33-7-5-6-32(33)40-35(44)31-20-28(21-38-34(31)37)29-22-39-42(4)23-29/h8-15,20-23,32-33H,5-7,16-19,24H2,1-4H3,(H2,37,38)(H,40,44)/t32-,33-/m0/s1
InChIKeyUGWBPFISLXAIJS-LQJZCPKCSA-N
MW607.80 g/mol
LogP5.08
Rot. Bonds9

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

2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 126644363) has the molecular formula C36H45N7O2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID126644363
Molecular FormulaC36H45N7O2
Molecular Weight607.80 g/mol
Exact Mass607.36
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN1CCN(C(C)(C)c2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C36H45N7O2/c1-36(2,43-18-16-41(3)17-19-43)30-14-12-27(13-15-30)26-10-8-25(9-11-26)24-45-33-7-5-6-32(33)40-35(44)31-20-28(21-38-34(31)37)29-22-39-42(4)23-29/h8-15,20-23,32-33H,5-7,16-19,24H2,1-4H3,(H2,37,38)(H,40,44)/t32-,33-/m0/s1
InChIKeyUGWBPFISLXAIJS-LQJZCPKCSA-N
XLogP5.08
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]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-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 126644363) is 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is CN1CCN(C(C)(C)c2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cc2)CC1.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is UGWBPFISLXAIJS-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H45N7O2/c1-36(2,43-18-16-41(3)17-19-43)30-14-12-27(13-15-30)26-10-8-25(9-11-26)24-45-33-7-5-6-32(33)40-35(44)31-20-28(21-38-34(31)37)29-22-39-42(4)23-29/h8-15,20-23,32-33H,5-7,16-19,24H2,1-4H3,(H2,37,38)(H,40,44)/t32-,33-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 607.80 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126644363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).