3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C35H44ClN9O2 — CID 90228239

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@@H](Cc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12)C(=O)Nc1ccc(CCCN(C)C)cc1
InChIInChI=1S/C35H44ClN9O2/c1-22(33(46)41-26-17-13-23(14-18-26)9-8-20-45(2)3)21-25-16-15-24(27-11-4-5-12-28(25)27)10-6-7-19-40-35(39)44-34(47)29-31(37)43-32(38)30(36)42-29/h4-5,11-18,22H,6-10,19-21H2,1-3H3,(H,41,46)(H4,37,38,43)(H3,39,40,44,47)/t22-/m0/s1
InChIKeyGLYMVLOWFBMQMQ-QFIPXVFZSA-N
MW658.25 g/mol
LogP4.83
Rot. Bonds14

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 90228239) has the molecular formula C35H44ClN9O2 and a molecular weight of 658.25 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID90228239
Molecular FormulaC35H44ClN9O2
Molecular Weight658.25 g/mol
Exact Mass657.33
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@@H](Cc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12)C(=O)Nc1ccc(CCCN(C)C)cc1
InChIInChI=1S/C35H44ClN9O2/c1-22(33(46)41-26-17-13-23(14-18-26)9-8-20-45(2)3)21-25-16-15-24(27-11-4-5-12-28(25)27)10-6-7-19-40-35(39)44-34(47)29-31(37)43-32(38)30(36)42-29/h4-5,11-18,22H,6-10,19-21H2,1-3H3,(H,41,46)(H4,37,38,43)(H3,39,40,44,47)/t22-/m0/s1
InChIKeyGLYMVLOWFBMQMQ-QFIPXVFZSA-N
XLogP4.83
TPSA177.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.25
LogP ≤ 54.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 90228239) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is C[C@@H](Cc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12)C(=O)Nc1ccc(CCCN(C)C)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is GLYMVLOWFBMQMQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H44ClN9O2/c1-22(33(46)41-26-17-13-23(14-18-26)9-8-20-45(2)3)21-25-16-15-24(27-11-4-5-12-28(25)27)10-6-7-19-40-35(39)44-34(47)29-31(37)43-32(38)30(36)42-29/h4-5,11-18,22H,6-10,19-21H2,1-3H3,(H,41,46)(H4,37,38,43)(H3,39,40,44,47)/t22-/m0/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 658.25 g/mol, XLogP of 4.83, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[3-(dimethylamino)propyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 90228239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).