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

C33H40N8O2 — CID 126644445

IUPAC2-amino-N-[(1S,2S)-2-[[4-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)nc2)CC1
InChIInChI=1S/C33H40N8O2/c1-39-12-14-41(15-13-39)20-24-8-11-29(35-17-24)25-9-6-23(7-10-25)22-43-31-5-3-4-30(31)38-33(42)28-16-26(18-36-32(28)34)27-19-37-40(2)21-27/h6-11,16-19,21,30-31H,3-5,12-15,20,22H2,1-2H3,(H2,34,36)(H,38,42)/t30-,31-/m0/s1
InChIKeyKVISJZHBADGZAU-CONSDPRKSA-N
MW580.74 g/mol
LogP3.74
Rot. Bonds9

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

2-amino-N-[(1S,2S)-2-[[4-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 126644445) has the molecular formula C33H40N8O2 and a molecular weight of 580.74 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[[4-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID126644445
Molecular FormulaC33H40N8O2
Molecular Weight580.74 g/mol
Exact Mass580.33
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)nc2)CC1
InChIInChI=1S/C33H40N8O2/c1-39-12-14-41(15-13-39)20-24-8-11-29(35-17-24)25-9-6-23(7-10-25)22-43-31-5-3-4-30(31)38-33(42)28-16-26(18-36-32(28)34)27-19-37-40(2)21-27/h6-11,16-19,21,30-31H,3-5,12-15,20,22H2,1-2H3,(H2,34,36)(H,38,42)/t30-,31-/m0/s1
InChIKeyKVISJZHBADGZAU-CONSDPRKSA-N
XLogP3.74
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.74
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[(1S,2S)-2-[[4-[5-[(4-methylpiperazin-1-yl)methyl]-2-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-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 126644445) is 2-amino-N-[(1S,2S)-2-[[4-[5-[(4-methylpiperazin-1-yl)methyl]-2-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-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)nc2)CC1.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is KVISJZHBADGZAU-CONSDPRKSA-N. The full InChI is InChI=1S/C33H40N8O2/c1-39-12-14-41(15-13-39)20-24-8-11-29(35-17-24)25-9-6-23(7-10-25)22-43-31-5-3-4-30(31)38-33(42)28-16-26(18-36-32(28)34)27-19-37-40(2)21-27/h6-11,16-19,21,30-31H,3-5,12-15,20,22H2,1-2H3,(H2,34,36)(H,38,42)/t30-,31-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 580.74 g/mol, XLogP of 3.74, 9 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-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126644445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).