4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol

C21H27N7OS — CID 87071083

IUPAC4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(CN3CCCC3)cc(Nc3nc4cccnc4s3)n2)CC1
InChIInChI=1S/C21H27N7OS/c29-16-7-5-14(6-8-16)23-20-24-15(13-28-10-1-2-11-28)12-18(26-20)27-21-25-17-4-3-9-22-19(17)30-21/h3-4,9,12,14,16,29H,1-2,5-8,10-11,13H2,(H2,23,24,25,26,27)
InChIKeyCFCABAGZVWPIQD-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.54
Rot. Bonds6

About 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 87071083) has the molecular formula C21H27N7OS and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID87071083
Molecular FormulaC21H27N7OS
Molecular Weight425.56 g/mol
Exact Mass425.20
IUPAC Name4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(CN3CCCC3)cc(Nc3nc4cccnc4s3)n2)CC1
InChIInChI=1S/C21H27N7OS/c29-16-7-5-14(6-8-16)23-20-24-15(13-28-10-1-2-11-28)12-18(26-20)27-21-25-17-4-3-9-22-19(17)30-21/h3-4,9,12,14,16,29H,1-2,5-8,10-11,13H2,(H2,23,24,25,26,27)
InChIKeyCFCABAGZVWPIQD-UHFFFAOYSA-N
XLogP3.54
TPSA99.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 87071083) is 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(CN3CCCC3)cc(Nc3nc4cccnc4s3)n2)CC1.
What is the InChIKey of 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is CFCABAGZVWPIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7OS/c29-16-7-5-14(6-8-16)23-20-24-15(13-28-10-1-2-11-28)12-18(26-20)27-21-25-17-4-3-9-22-19(17)30-21/h3-4,9,12,14,16,29H,1-2,5-8,10-11,13H2,(H2,23,24,25,26,27).
What are the key properties of 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 425.56 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 87071083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).