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

C26H29N9O2S — CID 121347850

IUPAC(3-hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone
SMILESCn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CCC(O)C5)s4)c(NC4CCCNC4)n3)c2)cn1
InChIInChI=1S/C26H29N9O2S/c1-34-14-18(11-29-34)16-4-2-5-17(10-16)22-28-13-21(23(31-22)30-19-6-3-8-27-12-19)24-32-33-25(38-24)26(37)35-9-7-20(36)15-35/h2,4-5,10-11,13-14,19-20,27,36H,3,6-9,12,15H2,1H3,(H,28,30,31)
InChIKeyIRNDZHQEVMLLSR-UHFFFAOYSA-N
MW531.65 g/mol
LogP2.43
Rot. Bonds6

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

(3-hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone (PubChem CID 121347850) has the molecular formula C26H29N9O2S and a molecular weight of 531.65 g/mol. Its IUPAC name is (3-hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone
PubChem CID121347850
Molecular FormulaC26H29N9O2S
Molecular Weight531.65 g/mol
Exact Mass531.22
IUPAC Name(3-hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone
SMILESCn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CCC(O)C5)s4)c(NC4CCCNC4)n3)c2)cn1
InChIInChI=1S/C26H29N9O2S/c1-34-14-18(11-29-34)16-4-2-5-17(10-16)22-28-13-21(23(31-22)30-19-6-3-8-27-12-19)24-32-33-25(38-24)26(37)35-9-7-20(36)15-35/h2,4-5,10-11,13-14,19-20,27,36H,3,6-9,12,15H2,1H3,(H,28,30,31)
InChIKeyIRNDZHQEVMLLSR-UHFFFAOYSA-N
XLogP2.43
TPSA133.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone?
The IUPAC name of (3-hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone (CID 121347850) is (3-hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone.
What is the SMILES notation for (3-hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone?
The canonical SMILES for (3-hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone is Cn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CCC(O)C5)s4)c(NC4CCCNC4)n3)c2)cn1.
What is the InChIKey of (3-hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone?
The InChIKey is IRNDZHQEVMLLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O2S/c1-34-14-18(11-29-34)16-4-2-5-17(10-16)22-28-13-21(23(31-22)30-19-6-3-8-27-12-19)24-32-33-25(38-24)26(37)35-9-7-20(36)15-35/h2,4-5,10-11,13-14,19-20,27,36H,3,6-9,12,15H2,1H3,(H,28,30,31).
What are the key properties of (3-hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone?
(3-hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone has a molecular weight of 531.65 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone is sourced from PubChem (CID 121347850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).