[(3R)-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;hydrochloride

C26H30ClN9O2S — CID 121347847

IUPAC[(3R)-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;hydrochloride
SMILESCl.Cn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CC[C@@H](O)C5)s4)c(NC4CCCNC4)n3)c2)cn1
InChIInChI=1S/C26H29N9O2S.ClH/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);1H/t19?,20-;/m1./s1
InChIKeyONSQIRKAEBMJPU-TVEITMRYSA-N
MW568.11 g/mol
LogP2.86
Rot. Bonds6

About [(3R)-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;hydrochloride

[(3R)-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;hydrochloride (PubChem CID 121347847) has the molecular formula C26H30ClN9O2S and a molecular weight of 568.11 g/mol. Its IUPAC name is [(3R)-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;hydrochloride.

Molecular Properties

Compound Name[(3R)-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;hydrochloride
PubChem CID121347847
Molecular FormulaC26H30ClN9O2S
Molecular Weight568.11 g/mol
Exact Mass567.19
IUPAC Name[(3R)-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;hydrochloride
SMILESCl.Cn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CC[C@@H](O)C5)s4)c(NC4CCCNC4)n3)c2)cn1
InChIInChI=1S/C26H29N9O2S.ClH/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);1H/t19?,20-;/m1./s1
InChIKeyONSQIRKAEBMJPU-TVEITMRYSA-N
XLogP2.86
TPSA133.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.11
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;hydrochloride?
The IUPAC name of [(3R)-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;hydrochloride (CID 121347847) is [(3R)-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;hydrochloride.
What is the SMILES notation for [(3R)-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;hydrochloride?
The canonical SMILES for [(3R)-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;hydrochloride is Cl.Cn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CC[C@@H](O)C5)s4)c(NC4CCCNC4)n3)c2)cn1.
What is the InChIKey of [(3R)-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;hydrochloride?
The InChIKey is ONSQIRKAEBMJPU-TVEITMRYSA-N. The full InChI is InChI=1S/C26H29N9O2S.ClH/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);1H/t19?,20-;/m1./s1.
What are the key properties of [(3R)-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;hydrochloride?
[(3R)-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;hydrochloride has a molecular weight of 568.11 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 11 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-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;hydrochloride is sourced from PubChem (CID 121347847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).