2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile

C18H21N7 — CID 167855839

IUPAC2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2ccc(N3CCN4CCCC4C3)cc2)nc1N
InChIInChI=1S/C18H21N7/c19-10-13-11-21-18(23-17(13)20)22-14-3-5-15(6-4-14)25-9-8-24-7-1-2-16(24)12-25/h3-6,11,16H,1-2,7-9,12H2,(H3,20,21,22,23)
InChIKeySPYAEHSRXSCFFV-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.96
Rot. Bonds3

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile (PubChem CID 167855839) has the molecular formula C18H21N7 and a molecular weight of 335.42 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile
PubChem CID167855839
Molecular FormulaC18H21N7
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2ccc(N3CCN4CCCC4C3)cc2)nc1N
InChIInChI=1S/C18H21N7/c19-10-13-11-21-18(23-17(13)20)22-14-3-5-15(6-4-14)25-9-8-24-7-1-2-16(24)12-25/h3-6,11,16H,1-2,7-9,12H2,(H3,20,21,22,23)
InChIKeySPYAEHSRXSCFFV-UHFFFAOYSA-N
XLogP1.96
TPSA94.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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4-Amino-2-(4-fluoroanilino)-5-pyrimidinecarbonitrile
CID 2816557
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile (CID 167855839) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile is N#Cc1cnc(Nc2ccc(N3CCN4CCCC4C3)cc2)nc1N.
What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile?
The InChIKey is SPYAEHSRXSCFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7/c19-10-13-11-21-18(23-17(13)20)22-14-3-5-15(6-4-14)25-9-8-24-7-1-2-16(24)12-25/h3-6,11,16H,1-2,7-9,12H2,(H3,20,21,22,23).
What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile?
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile has a molecular weight of 335.42 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile is sourced from PubChem (CID 167855839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).