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

C29H32N6O2 — CID 126644624

IUPAC2-amino-N-[(1S,2S)-2-[[4-[4-(aminomethyl)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(CN)cc4)cc3)c2)cn1
InChIInChI=1S/C29H32N6O2/c1-35-17-24(16-33-35)23-13-25(28(31)32-15-23)29(36)34-26-3-2-4-27(26)37-18-20-7-11-22(12-8-20)21-9-5-19(14-30)6-10-21/h5-13,15-17,26-27H,2-4,14,18,30H2,1H3,(H2,31,32)(H,34,36)/t26-,27-/m0/s1
InChIKeyKBUDNCDDBDPFJE-SVBPBHIXSA-N
MW496.62 g/mol
LogP4.06
Rot. Bonds8

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

2-amino-N-[(1S,2S)-2-[[4-[4-(aminomethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 126644624) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[4-(aminomethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[[4-[4-(aminomethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID126644624
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[4-(aminomethyl)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(CN)cc4)cc3)c2)cn1
InChIInChI=1S/C29H32N6O2/c1-35-17-24(16-33-35)23-13-25(28(31)32-15-23)29(36)34-26-3-2-4-27(26)37-18-20-7-11-22(12-8-20)21-9-5-19(14-30)6-10-21/h5-13,15-17,26-27H,2-4,14,18,30H2,1H3,(H2,31,32)(H,34,36)/t26-,27-/m0/s1
InChIKeyKBUDNCDDBDPFJE-SVBPBHIXSA-N
XLogP4.06
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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 254
CID 126644064
US10125118, Example 68
CID 126644082
US10125118, Example 221
CID 126644084
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-(aminomethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-(aminomethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 126644624) is 2-amino-N-[(1S,2S)-2-[[4-[4-(aminomethyl)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-(aminomethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[4-(aminomethyl)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(CN)cc4)cc3)c2)cn1.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[4-(aminomethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is KBUDNCDDBDPFJE-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-35-17-24(16-33-35)23-13-25(28(31)32-15-23)29(36)34-26-3-2-4-27(26)37-18-20-7-11-22(12-8-20)21-9-5-19(14-30)6-10-21/h5-13,15-17,26-27H,2-4,14,18,30H2,1H3,(H2,31,32)(H,34,36)/t26-,27-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[4-(aminomethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-[4-(aminomethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S)-2-[[4-[4-(aminomethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126644624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).