(1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C27H32N8O — CID 162717536

IUPAC(1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESN#Cc1cnc(Nc2ccc(N3CCN4CCCC4C3)cc2N)cc1N[C@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C27H32N8O/c28-13-18-14-31-24(12-23(18)33-26-17-4-3-16(10-17)25(26)27(30)36)32-22-6-5-19(11-21(22)29)35-9-8-34-7-1-2-20(34)15-35/h3-6,11-12,14,16-17,20,25-26H,1-2,7-10,15,29H2,(H2,30,36)(H2,31,32,33)/t16-,17+,20?,25+,26-/m1/s1
InChIKeyFGXUJDAOPSLXCY-NSRFKPRKSA-N
MW484.61 g/mol
LogP2.65
Rot. Bonds6

About (1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 162717536) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID162717536
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name(1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESN#Cc1cnc(Nc2ccc(N3CCN4CCCC4C3)cc2N)cc1N[C@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C27H32N8O/c28-13-18-14-31-24(12-23(18)33-26-17-4-3-16(10-17)25(26)27(30)36)32-22-6-5-19(11-21(22)29)35-9-8-34-7-1-2-20(34)15-35/h3-6,11-12,14,16-17,20,25-26H,1-2,7-10,15,29H2,(H2,30,36)(H2,31,32,33)/t16-,17+,20?,25+,26-/m1/s1
InChIKeyFGXUJDAOPSLXCY-NSRFKPRKSA-N
XLogP2.65
TPSA136.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

(1S,2S,3R,4R)-3-[[2-(2-amino-4-morpholin-4-ylanilino)-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 162717551
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile
CID 167855839
methyl (1S,2S,3R,4R)-3-[(2-chloro-5-cyano-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 162717535
1-[2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 104528817
1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 104529017
5-[[1-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101655
5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 97120528
(1S,2S,3R,4R)-3-[[5-chloro-2-[[(6S)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 134153244
(1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 162355807
2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 175351803
methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate
CID 79915924
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carboxylic acid
CID 115491013

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 162717536) is (1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is N#Cc1cnc(Nc2ccc(N3CCN4CCCC4C3)cc2N)cc1N[C@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is FGXUJDAOPSLXCY-NSRFKPRKSA-N. The full InChI is InChI=1S/C27H32N8O/c28-13-18-14-31-24(12-23(18)33-26-17-4-3-16(10-17)25(26)27(30)36)32-22-6-5-19(11-21(22)29)35-9-8-34-7-1-2-20(34)15-35/h3-6,11-12,14,16-17,20,25-26H,1-2,7-10,15,29H2,(H2,30,36)(H2,31,32,33)/t16-,17+,20?,25+,26-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 484.61 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminoanilino]-5-cyano-4-pyridinyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 162717536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).