[5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C27H32N8O2S — CID 146245532

IUPAC[5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ncc(-c3nnc(C(=O)N4CC[C@H](O)C4)s3)c(NCC3CNC3)n2)c1
InChIInChI=1S/C27H32N8O2S/c1-4-18(15-34(2)3)19-6-5-7-20(10-19)23-30-14-22(24(31-23)29-13-17-11-28-12-17)25-32-33-26(38-25)27(37)35-9-8-21(36)16-35/h4-7,10,14-15,17,21,28,36H,1,8-9,11-13,16H2,2-3H3,(H,29,30,31)/b18-15+/t21-/m0/s1
InChIKeyLOSQQXFRLCDYTF-RHYRFBSLSA-N
MW532.67 g/mol
LogP2.59
Rot. Bonds9

About [5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

[5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 146245532) has the molecular formula C27H32N8O2S and a molecular weight of 532.67 g/mol. Its IUPAC name is [5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID146245532
Molecular FormulaC27H32N8O2S
Molecular Weight532.67 g/mol
Exact Mass532.24
IUPAC Name[5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ncc(-c3nnc(C(=O)N4CC[C@H](O)C4)s3)c(NCC3CNC3)n2)c1
InChIInChI=1S/C27H32N8O2S/c1-4-18(15-34(2)3)19-6-5-7-20(10-19)23-30-14-22(24(31-23)29-13-17-11-28-12-17)25-32-33-26(38-25)27(37)35-9-8-21(36)16-35/h4-7,10,14-15,17,21,28,36H,1,8-9,11-13,16H2,2-3H3,(H,29,30,31)/b18-15+/t21-/m0/s1
InChIKeyLOSQQXFRLCDYTF-RHYRFBSLSA-N
XLogP2.59
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 146245532) is [5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is C=C/C(=C\N(C)C)c1cccc(-c2ncc(-c3nnc(C(=O)N4CC[C@H](O)C4)s3)c(NCC3CNC3)n2)c1.
What is the InChIKey of [5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is LOSQQXFRLCDYTF-RHYRFBSLSA-N. The full InChI is InChI=1S/C27H32N8O2S/c1-4-18(15-34(2)3)19-6-5-7-20(10-19)23-30-14-22(24(31-23)29-13-17-11-28-12-17)25-32-33-26(38-25)27(37)35-9-8-21(36)16-35/h4-7,10,14-15,17,21,28,36H,1,8-9,11-13,16H2,2-3H3,(H,29,30,31)/b18-15+/t21-/m0/s1.
What are the key properties of [5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
[5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 532.67 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(azetidin-3-ylmethylamino)-2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 146245532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).