2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol

C25H28N4O4S — CID 129295522

IUPAC2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccnc(-c2cnc(N3CC4(COC4)c4ccc([S@@](=O)CCCO)cc43)nc2)c1
InChIInChI=1S/C25H28N4O4S/c1-24(2,31)18-6-7-26-21(10-18)17-12-27-23(28-13-17)29-14-25(15-33-16-25)20-5-4-19(11-22(20)29)34(32)9-3-8-30/h4-7,10-13,30-31H,3,8-9,14-16H2,1-2H3/t34-/m0/s1
InChIKeyUMQNHKLTEHMHRH-UMSFTDKQSA-N
MW480.59 g/mol
LogP2.68
Rot. Bonds7

About 2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol

2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol (PubChem CID 129295522) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol
PubChem CID129295522
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccnc(-c2cnc(N3CC4(COC4)c4ccc([S@@](=O)CCCO)cc43)nc2)c1
InChIInChI=1S/C25H28N4O4S/c1-24(2,31)18-6-7-26-21(10-18)17-12-27-23(28-13-17)29-14-25(15-33-16-25)20-5-4-19(11-22(20)29)34(32)9-3-8-30/h4-7,10-13,30-31H,3,8-9,14-16H2,1-2H3/t34-/m0/s1
InChIKeyUMQNHKLTEHMHRH-UMSFTDKQSA-N
XLogP2.68
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol?
The IUPAC name of 2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol (CID 129295522) is 2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol is CC(C)(O)c1ccnc(-c2cnc(N3CC4(COC4)c4ccc([S@@](=O)CCCO)cc43)nc2)c1.
What is the InChIKey of 2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol?
The InChIKey is UMQNHKLTEHMHRH-UMSFTDKQSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-24(2,31)18-6-7-26-21(10-18)17-12-27-23(28-13-17)29-14-25(15-33-16-25)20-5-4-19(11-22(20)29)34(32)9-3-8-30/h4-7,10-13,30-31H,3,8-9,14-16H2,1-2H3/t34-/m0/s1.
What are the key properties of 2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol?
2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol has a molecular weight of 480.59 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[6-[(S)-3-hydroxypropylsulfinyl]spiro[2H-indole-3,3'-oxetane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 129295522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).