3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide

C24H33ClN6O4 — CID 76788857

IUPAC3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide
SMILESCCCC1N=C(NC(=O)c2nc(Cl)c(N)nc2N)CC1CCCc1ccc(OCC(O)CO)cc1
InChIInChI=1S/C24H33ClN6O4/c1-2-4-18-15(6-3-5-14-7-9-17(10-8-14)35-13-16(33)12-32)11-19(28-18)29-24(34)20-22(26)31-23(27)21(25)30-20/h7-10,15-16,18,32-33H,2-6,11-13H2,1H3,(H4,26,27,31)(H,28,29,34)
InChIKeyQCOXYGNZRSEXSY-UHFFFAOYSA-N
MW505.02 g/mol
LogP2.37
Rot. Bonds11

About 3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide (PubChem CID 76788857) has the molecular formula C24H33ClN6O4 and a molecular weight of 505.02 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide
PubChem CID76788857
Molecular FormulaC24H33ClN6O4
Molecular Weight505.02 g/mol
Exact Mass504.23
IUPAC Name3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide
SMILESCCCC1N=C(NC(=O)c2nc(Cl)c(N)nc2N)CC1CCCc1ccc(OCC(O)CO)cc1
InChIInChI=1S/C24H33ClN6O4/c1-2-4-18-15(6-3-5-14-7-9-17(10-8-14)35-13-16(33)12-32)11-19(28-18)29-24(34)20-22(26)31-23(27)21(25)30-20/h7-10,15-16,18,32-33H,2-6,11-13H2,1H3,(H4,26,27,31)(H,28,29,34)
InChIKeyQCOXYGNZRSEXSY-UHFFFAOYSA-N
XLogP2.37
TPSA168.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide (CID 76788857) is 3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide is CCCC1N=C(NC(=O)c2nc(Cl)c(N)nc2N)CC1CCCc1ccc(OCC(O)CO)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide?
The InChIKey is QCOXYGNZRSEXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN6O4/c1-2-4-18-15(6-3-5-14-7-9-17(10-8-14)35-13-16(33)12-32)11-19(28-18)29-24(34)20-22(26)31-23(27)21(25)30-20/h7-10,15-16,18,32-33H,2-6,11-13H2,1H3,(H4,26,27,31)(H,28,29,34).
What are the key properties of 3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 2.37, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 76788857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).