2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol

C26H35N7OS — CID 118346931

IUPAC2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCC(C)(O)C1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4C5CCCC4CC5)nc23)CC1
InChIInChI=1S/C26H35N7OS/c1-26(2,34)18-8-10-32(11-9-18)14-17-15-35-23-21(16-12-28-24(27)29-13-16)30-25(31-22(17)23)33-19-4-3-5-20(33)7-6-19/h12-13,15,18-20,34H,3-11,14H2,1-2H3,(H2,27,28,29)
InChIKeyKIMSMNCQWAQYDF-UHFFFAOYSA-N
MW493.68 g/mol
LogP4.23
Rot. Bonds5

About 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 118346931) has the molecular formula C26H35N7OS and a molecular weight of 493.68 g/mol. Its IUPAC name is 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID118346931
Molecular FormulaC26H35N7OS
Molecular Weight493.68 g/mol
Exact Mass493.26
IUPAC Name2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCC(C)(O)C1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4C5CCCC4CC5)nc23)CC1
InChIInChI=1S/C26H35N7OS/c1-26(2,34)18-8-10-32(11-9-18)14-17-15-35-23-21(16-12-28-24(27)29-13-16)30-25(31-22(17)23)33-19-4-3-5-20(33)7-6-19/h12-13,15,18-20,34H,3-11,14H2,1-2H3,(H2,27,28,29)
InChIKeyKIMSMNCQWAQYDF-UHFFFAOYSA-N
XLogP4.23
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol (CID 118346931) is 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol is CC(C)(O)C1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4C5CCCC4CC5)nc23)CC1.
What is the InChIKey of 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is KIMSMNCQWAQYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7OS/c1-26(2,34)18-8-10-32(11-9-18)14-17-15-35-23-21(16-12-28-24(27)29-13-16)30-25(31-22(17)23)33-19-4-3-5-20(33)7-6-19/h12-13,15,18-20,34H,3-11,14H2,1-2H3,(H2,27,28,29).
What are the key properties of 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol?
2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 493.68 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(2-aminopyrimidin-5-yl)-2-(8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 118346931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).