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

C22H29N7OS — CID 87071049

IUPAC4-[[4-[(2-methylpyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCC1CCCN1Cc1cc(Nc2nc3cccnc3s2)nc(NC2CCC(O)CC2)n1
InChIInChI=1S/C22H29N7OS/c1-14-4-3-11-29(14)13-16-12-19(28-22-26-18-5-2-10-23-20(18)31-22)27-21(25-16)24-15-6-8-17(30)9-7-15/h2,5,10,12,14-15,17,30H,3-4,6-9,11,13H2,1H3,(H2,24,25,26,27,28)
InChIKeyQENZQSSZXRFAHB-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.92
Rot. Bonds6

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

4-[[4-[(2-methylpyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 87071049) has the molecular formula C22H29N7OS and a molecular weight of 439.59 g/mol. Its IUPAC name is 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[(2-methylpyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID87071049
Molecular FormulaC22H29N7OS
Molecular Weight439.59 g/mol
Exact Mass439.22
IUPAC Name4-[[4-[(2-methylpyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCC1CCCN1Cc1cc(Nc2nc3cccnc3s2)nc(NC2CCC(O)CC2)n1
InChIInChI=1S/C22H29N7OS/c1-14-4-3-11-29(14)13-16-12-19(28-22-26-18-5-2-10-23-20(18)31-22)27-21(25-16)24-15-6-8-17(30)9-7-15/h2,5,10,12,14-15,17,30H,3-4,6-9,11,13H2,1H3,(H2,24,25,26,27,28)
InChIKeyQENZQSSZXRFAHB-UHFFFAOYSA-N
XLogP3.92
TPSA99.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]-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-[(2-methylpyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 87071049) is 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]-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-[(2-methylpyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol is CC1CCCN1Cc1cc(Nc2nc3cccnc3s2)nc(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is QENZQSSZXRFAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7OS/c1-14-4-3-11-29(14)13-16-12-19(28-22-26-18-5-2-10-23-20(18)31-22)27-21(25-16)24-15-6-8-17(30)9-7-15/h2,5,10,12,14-15,17,30H,3-4,6-9,11,13H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[(2-methylpyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 439.59 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 87071049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).