4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine

C14H19N7 — CID 145020346

IUPAC4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine
SMILESCN1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cn[nH]c3)n1)C2
InChIInChI=1S/C14H19N7/c1-20-11-2-3-12(20)9-21(8-11)13-4-5-15-14(19-13)18-10-6-16-17-7-10/h4-7,11-12H,2-3,8-9H2,1H3,(H,16,17)(H,15,18,19)/t11-,12+
InChIKeyRSOOVBICJRDAII-TXEJJXNPSA-N
MW285.35 g/mol
LogP1.23
Rot. Bonds3

About 4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine

4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine (PubChem CID 145020346) has the molecular formula C14H19N7 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine
PubChem CID145020346
Molecular FormulaC14H19N7
Molecular Weight285.35 g/mol
Exact Mass285.17
IUPAC Name4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine
SMILESCN1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cn[nH]c3)n1)C2
InChIInChI=1S/C14H19N7/c1-20-11-2-3-12(20)9-21(8-11)13-4-5-15-14(19-13)18-10-6-16-17-7-10/h4-7,11-12H,2-3,8-9H2,1H3,(H,16,17)(H,15,18,19)/t11-,12+
InChIKeyRSOOVBICJRDAII-TXEJJXNPSA-N
XLogP1.23
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine (CID 145020346) is 4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine is CN1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cn[nH]c3)n1)C2.
What is the InChIKey of 4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is RSOOVBICJRDAII-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H19N7/c1-20-11-2-3-12(20)9-21(8-11)13-4-5-15-14(19-13)18-10-6-16-17-7-10/h4-7,11-12H,2-3,8-9H2,1H3,(H,16,17)(H,15,18,19)/t11-,12+.
What are the key properties of 4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine?
4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 285.35 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 145020346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).