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

C19H27N7 — CID 129167981

IUPAC4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESC[C@H]1CC1CN1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2
InChIInChI=1S/C19H27N7/c1-13-7-14(13)9-26-16-3-4-17(26)12-25(11-16)18-5-6-20-19(23-18)22-15-8-21-24(2)10-15/h5-6,8,10,13-14,16-17H,3-4,7,9,11-12H2,1-2H3,(H,20,22,23)/t13-,14?,16-,17+/m0/s1
InChIKeyZVLWKTXDYBPKLF-YTTRVJOFSA-N
MW353.47 g/mol
LogP2.26
Rot. Bonds5

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

4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 129167981) has the molecular formula C19H27N7 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID129167981
Molecular FormulaC19H27N7
Molecular Weight353.47 g/mol
Exact Mass353.23
IUPAC Name4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESC[C@H]1CC1CN1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2
InChIInChI=1S/C19H27N7/c1-13-7-14(13)9-26-16-3-4-17(26)12-25(11-16)18-5-6-20-19(23-18)22-15-8-21-24(2)10-15/h5-6,8,10,13-14,16-17H,3-4,7,9,11-12H2,1-2H3,(H,20,22,23)/t13-,14?,16-,17+/m0/s1
InChIKeyZVLWKTXDYBPKLF-YTTRVJOFSA-N
XLogP2.26
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 129167981) is 4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is C[C@H]1CC1CN1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2.
What is the InChIKey of 4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is ZVLWKTXDYBPKLF-YTTRVJOFSA-N. The full InChI is InChI=1S/C19H27N7/c1-13-7-14(13)9-26-16-3-4-17(26)12-25(11-16)18-5-6-20-19(23-18)22-15-8-21-24(2)10-15/h5-6,8,10,13-14,16-17H,3-4,7,9,11-12H2,1-2H3,(H,20,22,23)/t13-,14?,16-,17+/m0/s1.
What are the key properties of 4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 353.47 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 129167981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).