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

C37H47N7O3 — CID 126644084

IUPAC2-amino-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(CCO)CC5)cc4)cc3)c2)cn1
InChIInChI=1S/C37H47N7O3/c1-37(2,44-17-15-43(16-18-44)19-20-45)31-13-11-28(12-14-31)27-9-7-26(8-10-27)25-47-34-6-4-5-33(34)41-36(46)32-21-29(22-39-35(32)38)30-23-40-42(3)24-30/h7-14,21-24,33-34,45H,4-6,15-20,25H2,1-3H3,(H2,38,39)(H,41,46)/t33-,34-/m0/s1
InChIKeyBMHLOOSWUGXQCM-HEVIKAOCSA-N
MW637.83 g/mol
LogP4.44
Rot. Bonds11

About 2-amino-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 126644084) has the molecular formula C37H47N7O3 and a molecular weight of 637.83 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID126644084
Molecular FormulaC37H47N7O3
Molecular Weight637.83 g/mol
Exact Mass637.37
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(CCO)CC5)cc4)cc3)c2)cn1
InChIInChI=1S/C37H47N7O3/c1-37(2,44-17-15-43(16-18-44)19-20-45)31-13-11-28(12-14-31)27-9-7-26(8-10-27)25-47-34-6-4-5-33(34)41-36(46)32-21-29(22-39-35(32)38)30-23-40-42(3)24-30/h7-14,21-24,33-34,45H,4-6,15-20,25H2,1-3H3,(H2,38,39)(H,41,46)/t33-,34-/m0/s1
InChIKeyBMHLOOSWUGXQCM-HEVIKAOCSA-N
XLogP4.44
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.83
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 126644896
US10125118, Example 229
CID 126644040
US10125118, Example 254
CID 126644064
US10125118, Example 68
CID 126644082
US10125118, Example 138
CID 126644119
US10125118, Example 217
CID 126644363
US10125118, Example 216
CID 126644401
US10947215, Example 2
CID 126644497
US10125118, Example 174
CID 126644498
US10125118, Example 155
CID 126644504
US10125118, Example 219
CID 126644506
US10125118, Example 135
CID 126644600

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 126644084) is 2-amino-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(CCO)CC5)cc4)cc3)c2)cn1.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is BMHLOOSWUGXQCM-HEVIKAOCSA-N. The full InChI is InChI=1S/C37H47N7O3/c1-37(2,44-17-15-43(16-18-44)19-20-45)31-13-11-28(12-14-31)27-9-7-26(8-10-27)25-47-34-6-4-5-33(34)41-36(46)32-21-29(22-39-35(32)38)30-23-40-42(3)24-30/h7-14,21-24,33-34,45H,4-6,15-20,25H2,1-3H3,(H2,38,39)(H,41,46)/t33-,34-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 637.83 g/mol, XLogP of 4.44, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126644084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).