[3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea

C27H30N6O3S — CID 52943968

IUPAC[3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea
SMILESNC(=O)Nc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIInChI=1S/C27H30N6O3S/c28-27(35)32-20-7-4-8-22(13-20)36-15-21(34)14-29-19-9-11-33(12-10-19)25-24-23(18-5-2-1-3-6-18)16-37-26(24)31-17-30-25/h1-8,13,16-17,19,21,29,34H,9-12,14-15H2,(H3,28,32,35)
InChIKeyGQRHTJLEIISGKP-UHFFFAOYSA-N
MW518.64 g/mol
LogP3.85
Rot. Bonds9

About [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea

[3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea (PubChem CID 52943968) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea.

Molecular Properties

Compound Name[3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea
PubChem CID52943968
Molecular FormulaC27H30N6O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC Name[3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea
SMILESNC(=O)Nc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIInChI=1S/C27H30N6O3S/c28-27(35)32-20-7-4-8-22(13-20)36-15-21(34)14-29-19-9-11-33(12-10-19)25-24-23(18-5-2-1-3-6-18)16-37-26(24)31-17-30-25/h1-8,13,16-17,19,21,29,34H,9-12,14-15H2,(H3,28,32,35)
InChIKeyGQRHTJLEIISGKP-UHFFFAOYSA-N
XLogP3.85
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea with MolForge

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Related Compounds

Thienopyrimidine deriv. 14
CID 6539991
Thienopyrimidine deriv. 90
CID 6540023
4-(2-Hydroxy-3-(1-(5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)phenol
CID 24936492
4-(2-Hydroxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)-2-(hydroxymethyl)phenol
CID 24936626
3-(2-Hydroxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)phenol
CID 24936881
2-Ethyl-4-(2-hydroxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)phenol
CID 24936885
4-(2-Hydroxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)-2-(methoxymethyl)phenol
CID 24937389
N-[3-({5-phenylthieno[2,3-d]pyrimidin-4-yl}oxy)phenyl]acetamide
CID 4582216
1-(4-Methoxyphenoxy)-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propan-2-ol
CID 2796082
1-Phenoxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propan-2-ol
CID 24885648
1-(4-Fluorophenoxy)-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propan-2-ol
CID 24886595
4-(2-Hydroxy-3-(1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)phenol
CID 24936488

Frequently Asked Questions

What is the IUPAC name of [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea?
The IUPAC name of [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea (CID 52943968) is [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea.
What is the SMILES notation for [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea?
The canonical SMILES for [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea is NC(=O)Nc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1.
What is the InChIKey of [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea?
The InChIKey is GQRHTJLEIISGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c28-27(35)32-20-7-4-8-22(13-20)36-15-21(34)14-29-19-9-11-33(12-10-19)25-24-23(18-5-2-1-3-6-18)16-37-26(24)31-17-30-25/h1-8,13,16-17,19,21,29,34H,9-12,14-15H2,(H3,28,32,35).
What are the key properties of [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea?
[3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea has a molecular weight of 518.64 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]urea is sourced from PubChem (CID 52943968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).