3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide

C28H39ClN8O3 — CID 137445546

IUPAC3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide
SMILESCCCC(CN(CCCc1ccc(OC)nc1)CCCc1ccc(OC)nc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C28H39ClN8O3/c1-4-7-21(34-28(38)24-26(30)36-27(31)25(29)35-24)18-37(14-5-8-19-10-12-22(39-2)32-16-19)15-6-9-20-11-13-23(40-3)33-17-20/h10-13,16-17,21H,4-9,14-15,18H2,1-3H3,(H,34,38)(H4,30,31,36)
InChIKeyMGDFLWUEGJVOSI-UHFFFAOYSA-N
MW571.13 g/mol
LogP3.57
Rot. Bonds16

About 3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 137445546) has the molecular formula C28H39ClN8O3 and a molecular weight of 571.13 g/mol. Its IUPAC name is 3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide
PubChem CID137445546
Molecular FormulaC28H39ClN8O3
Molecular Weight571.13 g/mol
Exact Mass570.28
IUPAC Name3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide
SMILESCCCC(CN(CCCc1ccc(OC)nc1)CCCc1ccc(OC)nc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C28H39ClN8O3/c1-4-7-21(34-28(38)24-26(30)36-27(31)25(29)35-24)18-37(14-5-8-19-10-12-22(39-2)32-16-19)15-6-9-20-11-13-23(40-3)33-17-20/h10-13,16-17,21H,4-9,14-15,18H2,1-3H3,(H,34,38)(H4,30,31,36)
InChIKeyMGDFLWUEGJVOSI-UHFFFAOYSA-N
XLogP3.57
TPSA154.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.13
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide (CID 137445546) is 3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide is CCCC(CN(CCCc1ccc(OC)nc1)CCCc1ccc(OC)nc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is MGDFLWUEGJVOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN8O3/c1-4-7-21(34-28(38)24-26(30)36-27(31)25(29)35-24)18-37(14-5-8-19-10-12-22(39-2)32-16-19)15-6-9-20-11-13-23(40-3)33-17-20/h10-13,16-17,21H,4-9,14-15,18H2,1-3H3,(H,34,38)(H4,30,31,36).
What are the key properties of 3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 571.13 g/mol, XLogP of 3.57, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 137445546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).