3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide

C28H33ClN8O2 — CID 71555796

IUPAC3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CC1(CCc2ccccc2)CCN(C(=O)Cc2ccccc2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C28H33ClN8O2/c29-23-25(31)35-24(30)22(34-23)26(39)36-27(32)33-18-28(12-11-19-7-3-1-4-8-19)13-15-37(16-14-28)21(38)17-20-9-5-2-6-10-20/h1-10H,11-18H2,(H4,30,31,35)(H3,32,33,36,39)
InChIKeyXZTZEMHAAGRGNE-UHFFFAOYSA-N
MW549.08 g/mol
LogP2.82
Rot. Bonds8

About 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 71555796) has the molecular formula C28H33ClN8O2 and a molecular weight of 549.08 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID71555796
Molecular FormulaC28H33ClN8O2
Molecular Weight549.08 g/mol
Exact Mass548.24
IUPAC Name3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CC1(CCc2ccccc2)CCN(C(=O)Cc2ccccc2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C28H33ClN8O2/c29-23-25(31)35-24(30)22(34-23)26(39)36-27(32)33-18-28(12-11-19-7-3-1-4-8-19)13-15-37(16-14-28)21(38)17-20-9-5-2-6-10-20/h1-10H,11-18H2,(H4,30,31,35)(H3,32,33,36,39)
InChIKeyXZTZEMHAAGRGNE-UHFFFAOYSA-N
XLogP2.82
TPSA165.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.08
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide (CID 71555796) is 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CC1(CCc2ccccc2)CCN(C(=O)Cc2ccccc2)CC1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is XZTZEMHAAGRGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O2/c29-23-25(31)35-24(30)22(34-23)26(39)36-27(32)33-18-28(12-11-19-7-3-1-4-8-19)13-15-37(16-14-28)21(38)17-20-9-5-2-6-10-20/h1-10H,11-18H2,(H4,30,31,35)(H3,32,33,36,39).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 549.08 g/mol, XLogP of 2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 71555796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).