3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

C21H26ClN11O2 — CID 89136550

IUPAC3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=C1C=CC=C/C1=N/N(N)CC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2
InChIInChI=1S/C21H26ClN11O2/c1-12-4-2-3-5-13(12)31-33(25)10-14(34)32-8-6-21(7-9-32)11-26-20(30-21)29-19(35)15-17(23)28-18(24)16(22)27-15/h2-5H,1,6-11,25H2,(H4,23,24,28)(H2,26,29,30,35)/b31-13-
InChIKeyMILSIQIDKFSFSS-AAPHRLRXSA-N
MW499.97 g/mol
LogP-0.44
Rot. Bonds4

About 3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 89136550) has the molecular formula C21H26ClN11O2 and a molecular weight of 499.97 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
PubChem CID89136550
Molecular FormulaC21H26ClN11O2
Molecular Weight499.97 g/mol
Exact Mass499.20
IUPAC Name3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=C1C=CC=C/C1=N/N(N)CC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2
InChIInChI=1S/C21H26ClN11O2/c1-12-4-2-3-5-13(12)31-33(25)10-14(34)32-8-6-21(7-9-32)11-26-20(30-21)29-19(35)15-17(23)28-18(24)16(22)27-15/h2-5H,1,6-11,25H2,(H4,23,24,28)(H2,26,29,30,35)/b31-13-
InChIKeyMILSIQIDKFSFSS-AAPHRLRXSA-N
XLogP-0.44
TPSA193.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (CID 89136550) is 3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is C=C1C=CC=C/C1=N/N(N)CC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2.
What is the InChIKey of 3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is MILSIQIDKFSFSS-AAPHRLRXSA-N. The full InChI is InChI=1S/C21H26ClN11O2/c1-12-4-2-3-5-13(12)31-33(25)10-14(34)32-8-6-21(7-9-32)11-26-20(30-21)29-19(35)15-17(23)28-18(24)16(22)27-15/h2-5H,1,6-11,25H2,(H4,23,24,28)(H2,26,29,30,35)/b31-13-.
What are the key properties of 3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 499.97 g/mol, XLogP of -0.44, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[8-[2-[amino-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 89136550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).