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

C38H50ClN9O2 — CID 90228245

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[6-(dimethylamino)hexyl]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(CCCCCCN(C)C)cc1
InChIInChI=1S/C38H50ClN9O2/c1-25(36(49)44-29-20-16-26(17-21-29)12-6-4-5-11-23-48(2)3)24-28-19-18-27(30-14-7-8-15-31(28)30)13-9-10-22-43-38(42)47-37(50)32-34(40)46-35(41)33(39)45-32/h7-8,14-21,25H,4-6,9-13,22-24H2,1-3H3,(H,44,49)(H4,40,41,46)(H3,42,43,47,50)/t25-/m0/s1
InChIKeyGYOIBUJTMMOADZ-VWLOTQADSA-N
MW700.33 g/mol
LogP6.00
Rot. Bonds17

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[6-(dimethylamino)hexyl]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-[6-(dimethylamino)hexyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 90228245) has the molecular formula C38H50ClN9O2 and a molecular weight of 700.33 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[6-(dimethylamino)hexyl]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-[6-(dimethylamino)hexyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID90228245
Molecular FormulaC38H50ClN9O2
Molecular Weight700.33 g/mol
Exact Mass699.38
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[6-(dimethylamino)hexyl]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(CCCCCCN(C)C)cc1
InChIInChI=1S/C38H50ClN9O2/c1-25(36(49)44-29-20-16-26(17-21-29)12-6-4-5-11-23-48(2)3)24-28-19-18-27(30-14-7-8-15-31(28)30)13-9-10-22-43-38(42)47-37(50)32-34(40)46-35(41)33(39)45-32/h7-8,14-21,25H,4-6,9-13,22-24H2,1-3H3,(H,44,49)(H4,40,41,46)(H3,42,43,47,50)/t25-/m0/s1
InChIKeyGYOIBUJTMMOADZ-VWLOTQADSA-N
XLogP6.00
TPSA177.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.33
LogP ≤ 56.00
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-[6-(dimethylamino)hexyl]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-[6-(dimethylamino)hexyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 90228245) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[6-(dimethylamino)hexyl]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-[6-(dimethylamino)hexyl]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-[6-(dimethylamino)hexyl]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(CCCCCCN(C)C)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[6-(dimethylamino)hexyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is GYOIBUJTMMOADZ-VWLOTQADSA-N. The full InChI is InChI=1S/C38H50ClN9O2/c1-25(36(49)44-29-20-16-26(17-21-29)12-6-4-5-11-23-48(2)3)24-28-19-18-27(30-14-7-8-15-31(28)30)13-9-10-22-43-38(42)47-37(50)32-34(40)46-35(41)33(39)45-32/h7-8,14-21,25H,4-6,9-13,22-24H2,1-3H3,(H,44,49)(H4,40,41,46)(H3,42,43,47,50)/t25-/m0/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-3-[4-[6-(dimethylamino)hexyl]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-[6-(dimethylamino)hexyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 700.33 g/mol, XLogP of 6.00, 17 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-[6-(dimethylamino)hexyl]anilino]-2-methyl-3-oxopropyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 90228245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).