[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone

C24H26N8O2S — CID 121347759

IUPAC[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone
SMILESCC(C)Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C(=O)N2CC[C@@H](O)C2)s1
InChIInChI=1S/C24H26N8O2S/c1-14(2)27-21-19(22-29-30-23(35-22)24(34)32-8-7-18(33)13-32)11-25-20(28-21)16-6-4-5-15(9-16)17-10-26-31(3)12-17/h4-6,9-12,14,18,33H,7-8,13H2,1-3H3,(H,25,27,28)/t18-/m1/s1
InChIKeyIUQPAZJLTWMNOZ-GOSISDBHSA-N
MW490.59 g/mol
LogP3.09
Rot. Bonds6

About [(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone

[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone (PubChem CID 121347759) has the molecular formula C24H26N8O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is [(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone
PubChem CID121347759
Molecular FormulaC24H26N8O2S
Molecular Weight490.59 g/mol
Exact Mass490.19
IUPAC Name[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone
SMILESCC(C)Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C(=O)N2CC[C@@H](O)C2)s1
InChIInChI=1S/C24H26N8O2S/c1-14(2)27-21-19(22-29-30-23(35-22)24(34)32-8-7-18(33)13-32)11-25-20(28-21)16-6-4-5-15(9-16)17-10-26-31(3)12-17/h4-6,9-12,14,18,33H,7-8,13H2,1-3H3,(H,25,27,28)/t18-/m1/s1
InChIKeyIUQPAZJLTWMNOZ-GOSISDBHSA-N
XLogP3.09
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone?
The IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone (CID 121347759) is [(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone.
What is the SMILES notation for [(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone?
The canonical SMILES for [(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone is CC(C)Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C(=O)N2CC[C@@H](O)C2)s1.
What is the InChIKey of [(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone?
The InChIKey is IUQPAZJLTWMNOZ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26N8O2S/c1-14(2)27-21-19(22-29-30-23(35-22)24(34)32-8-7-18(33)13-32)11-25-20(28-21)16-6-4-5-15(9-16)17-10-26-31(3)12-17/h4-6,9-12,14,18,33H,7-8,13H2,1-3H3,(H,25,27,28)/t18-/m1/s1.
What are the key properties of [(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone?
[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone has a molecular weight of 490.59 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone is sourced from PubChem (CID 121347759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).