(3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol

C16H23N5OS — CID 98740871

IUPAC(3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCC(C)c1nc(CN(C)c2nccc(N3CC[C@@H](O)C3)n2)cs1
InChIInChI=1S/C16H23N5OS/c1-11(2)15-18-12(10-23-15)8-20(3)16-17-6-4-14(19-16)21-7-5-13(22)9-21/h4,6,10-11,13,22H,5,7-9H2,1-3H3/t13-/m1/s1
InChIKeyAFSKRIMBLWJXNZ-CYBMUJFWSA-N
MW333.46 g/mol
LogP2.26
Rot. Bonds5

About (3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol

(3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 98740871) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is (3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID98740871
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name(3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCC(C)c1nc(CN(C)c2nccc(N3CC[C@@H](O)C3)n2)cs1
InChIInChI=1S/C16H23N5OS/c1-11(2)15-18-12(10-23-15)8-20(3)16-17-6-4-14(19-16)21-7-5-13(22)9-21/h4,6,10-11,13,22H,5,7-9H2,1-3H3/t13-/m1/s1
InChIKeyAFSKRIMBLWJXNZ-CYBMUJFWSA-N
XLogP2.26
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol (CID 98740871) is (3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol is CC(C)c1nc(CN(C)c2nccc(N3CC[C@@H](O)C3)n2)cs1.
What is the InChIKey of (3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is AFSKRIMBLWJXNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-11(2)15-18-12(10-23-15)8-20(3)16-17-6-4-14(19-16)21-7-5-13(22)9-21/h4,6,10-11,13,22H,5,7-9H2,1-3H3/t13-/m1/s1.
What are the key properties of (3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol?
(3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 333.46 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 (3R)-1-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 98740871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).