3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C27H31ClN10O3S — CID 130461208

IUPAC3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCC(CNSc1cccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c1)Oc1cccnc1
InChIInChI=1S/C27H31ClN10O3S/c1-16(41-18-5-3-9-31-14-18)13-33-42-19-6-2-4-17(12-19)25(40)38-10-7-27(8-11-38)15-32-26(37-27)36-24(39)20-22(29)35-23(30)21(28)34-20/h2-6,9,12,14,16,33H,7-8,10-11,13,15H2,1H3,(H4,29,30,35)(H2,32,36,37,39)
InChIKeyUWZLODUZHQXEQE-UHFFFAOYSA-N
MW611.13 g/mol
LogP2.12
Rot. Bonds8

About 3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 130461208) has the molecular formula C27H31ClN10O3S and a molecular weight of 611.13 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID130461208
Molecular FormulaC27H31ClN10O3S
Molecular Weight611.13 g/mol
Exact Mass610.20
IUPAC Name3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCC(CNSc1cccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c1)Oc1cccnc1
InChIInChI=1S/C27H31ClN10O3S/c1-16(41-18-5-3-9-31-14-18)13-33-42-19-6-2-4-17(12-19)25(40)38-10-7-27(8-11-38)15-32-26(37-27)36-24(39)20-22(29)35-23(30)21(28)34-20/h2-6,9,12,14,16,33H,7-8,10-11,13,15H2,1H3,(H4,29,30,35)(H2,32,36,37,39)
InChIKeyUWZLODUZHQXEQE-UHFFFAOYSA-N
XLogP2.12
TPSA185.77 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.13
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 130461208) is 3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is CC(CNSc1cccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c1)Oc1cccnc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is UWZLODUZHQXEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN10O3S/c1-16(41-18-5-3-9-31-14-18)13-33-42-19-6-2-4-17(12-19)25(40)38-10-7-27(8-11-38)15-32-26(37-27)36-24(39)20-22(29)35-23(30)21(28)34-20/h2-6,9,12,14,16,33H,7-8,10-11,13,15H2,1H3,(H4,29,30,35)(H2,32,36,37,39).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 611.13 g/mol, XLogP of 2.12, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[3-(2-pyridin-3-yloxypropylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 130461208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).