2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide

C29H35ClFN9O3 — CID 130461500

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)NCCc4ccc(OCCC5=CC=C(F)CC5)cc4)CC3)N2)nc1Cl
InChIInChI=1S/C29H35ClFN9O3/c30-23-25(33)37-24(32)22(36-23)26(41)38-27-35-17-29(39-27)11-14-40(15-12-29)28(42)34-13-9-18-3-7-21(8-4-18)43-16-10-19-1-5-20(31)6-2-19/h1,3-5,7-8H,2,6,9-17H2,(H,34,42)(H4,32,33,37)(H2,35,38,39,41)
InChIKeyNIYYTBIENUGYIX-UHFFFAOYSA-N
MW612.11 g/mol
LogP3.11
Rot. Bonds8

About 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide (PubChem CID 130461500) has the molecular formula C29H35ClFN9O3 and a molecular weight of 612.11 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide
PubChem CID130461500
Molecular FormulaC29H35ClFN9O3
Molecular Weight612.11 g/mol
Exact Mass611.25
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)NCCc4ccc(OCCC5=CC=C(F)CC5)cc4)CC3)N2)nc1Cl
InChIInChI=1S/C29H35ClFN9O3/c30-23-25(33)37-24(32)22(36-23)26(41)38-27-35-17-29(39-27)11-14-40(15-12-29)28(42)34-13-9-18-3-7-21(8-4-18)43-16-10-19-1-5-20(31)6-2-19/h1,3-5,7-8H,2,6,9-17H2,(H,34,42)(H4,32,33,37)(H2,35,38,39,41)
InChIKeyNIYYTBIENUGYIX-UHFFFAOYSA-N
XLogP3.11
TPSA172.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.11
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
CID 58447435
3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
CID 58447448
N-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide
CID 59334247
3,5-diamino-6-chloro-N-(1,3-diazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide
CID 59334205
3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
CID 87343283
3,5-diamino-6-chloro-N-[8-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
CID 130461610
3,5-diamino-N-[8-[2-(benzotriazol-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
CID 162144736
amino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate
CID 89136554
3,5-diamino-N-[8-[(Z)-2-amino-3-(ethenylamino)prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
CID 89173750
3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylamino]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
CID 130461147
3,5-diamino-N-[8-[2-[2-[amino(methyl)amino]phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
CID 89173728
3,5-diamino-6-chloro-N-[8-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
CID 58447366

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide (CID 130461500) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)NCCc4ccc(OCCC5=CC=C(F)CC5)cc4)CC3)N2)nc1Cl.
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide?
The InChIKey is NIYYTBIENUGYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN9O3/c30-23-25(33)37-24(32)22(36-23)26(41)38-27-35-17-29(39-27)11-14-40(15-12-29)28(42)34-13-9-18-3-7-21(8-4-18)43-16-10-19-1-5-20(31)6-2-19/h1,3-5,7-8H,2,6,9-17H2,(H,34,42)(H4,32,33,37)(H2,35,38,39,41).
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide has a molecular weight of 612.11 g/mol, XLogP of 3.11, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-N-[2-[4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethoxy]phenyl]ethyl]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxamide is sourced from PubChem (CID 130461500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).