[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone

C16H19N7O — CID 134177719

IUPAC[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)c1cnc(NCc2cnccn2)nc1
InChIInChI=1S/C16H19N7O/c1-22-9-14-4-13(22)10-23(14)15(24)11-5-19-16(20-6-11)21-8-12-7-17-2-3-18-12/h2-3,5-7,13-14H,4,8-10H2,1H3,(H,19,20,21)/t13-,14-/m0/s1
InChIKeyIHWLMSWCXAMEST-KBPBESRZSA-N
MW325.38 g/mol
LogP0.41
Rot. Bonds4

About [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone

[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone (PubChem CID 134177719) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID134177719
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)c1cnc(NCc2cnccn2)nc1
InChIInChI=1S/C16H19N7O/c1-22-9-14-4-13(22)10-23(14)15(24)11-5-19-16(20-6-11)21-8-12-7-17-2-3-18-12/h2-3,5-7,13-14H,4,8-10H2,1H3,(H,19,20,21)/t13-,14-/m0/s1
InChIKeyIHWLMSWCXAMEST-KBPBESRZSA-N
XLogP0.41
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone with MolForge

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Related Compounds

Vanin-1-IN-4
CID 134177553
Vanin-1-IN-1
CID 134177597
US10906888, Example 146
CID 134177555
4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45489049
US10906888, Example 116
CID 139580304
US10906888, Example 121
CID 139580314
US10906888, Example 110
CID 139580371
US10906888, Example 118
CID 139580397
US10906888, Example 128
CID 134177596
US10906888, Example 125
CID 139580330
US10906888, Example 117
CID 139580351
US10906888, Example 114
CID 139580383

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone (CID 134177719) is [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone is CN1C[C@@H]2C[C@H]1CN2C(=O)c1cnc(NCc2cnccn2)nc1.
What is the InChIKey of [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
The InChIKey is IHWLMSWCXAMEST-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19N7O/c1-22-9-14-4-13(22)10-23(14)15(24)11-5-19-16(20-6-11)21-8-12-7-17-2-3-18-12/h2-3,5-7,13-14H,4,8-10H2,1H3,(H,19,20,21)/t13-,14-/m0/s1.
What are the key properties of [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone has a molecular weight of 325.38 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 134177719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).