1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol

C22H30N8O — CID 86303071

IUPAC1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1
InChIInChI=1S/C22H30N8O/c1-22(2,31)12-28-10-17-5-16(28)11-29(17)19-6-18(14-7-24-20(23)25-8-14)26-21(27-19)30-9-13-3-15(30)4-13/h6-8,13,15-17,31H,3-5,9-12H2,1-2H3,(H2,23,24,25)/t13?,15?,16-,17-/m0/s1
InChIKeyUPPOTPWTSBMWJD-KMZOKZLKSA-N
MW422.54 g/mol
LogP1.15
Rot. Bonds5

About 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol

1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol (PubChem CID 86303071) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol
PubChem CID86303071
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1
InChIInChI=1S/C22H30N8O/c1-22(2,31)12-28-10-17-5-16(28)11-29(17)19-6-18(14-7-24-20(23)25-8-14)26-21(27-19)30-9-13-3-15(30)4-13/h6-8,13,15-17,31H,3-5,9-12H2,1-2H3,(H2,23,24,25)/t13?,15?,16-,17-/m0/s1
InChIKeyUPPOTPWTSBMWJD-KMZOKZLKSA-N
XLogP1.15
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol (CID 86303071) is 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol is CC(C)(O)CN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1.
What is the InChIKey of 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol?
The InChIKey is UPPOTPWTSBMWJD-KMZOKZLKSA-N. The full InChI is InChI=1S/C22H30N8O/c1-22(2,31)12-28-10-17-5-16(28)11-29(17)19-6-18(14-7-24-20(23)25-8-14)26-21(27-19)30-9-13-3-15(30)4-13/h6-8,13,15-17,31H,3-5,9-12H2,1-2H3,(H2,23,24,25)/t13?,15?,16-,17-/m0/s1.
What are the key properties of 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol?
1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol has a molecular weight of 422.54 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 86303071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).