2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

C25H32F3N5O2 — CID 135263508

IUPAC2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCc1c(OCCNCCCF)ncnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIInChI=1S/C25H32F3N5O2/c1-16-12-19-18-6-3-4-7-20(18)32-22(19)23(33(16)13-25(27,28)14-34)21-17(2)24(31-15-30-21)35-11-10-29-9-5-8-26/h3-4,6-7,15-16,23,29,32,34H,5,8-14H2,1-2H3/t16-,23-/m1/s1
InChIKeyFYGHYLSMAUZDLK-WAIKUNEKSA-N
MW491.56 g/mol
LogP3.56
Rot. Bonds11

About 2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (PubChem CID 135263508) has the molecular formula C25H32F3N5O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
PubChem CID135263508
Molecular FormulaC25H32F3N5O2
Molecular Weight491.56 g/mol
Exact Mass491.25
IUPAC Name2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCc1c(OCCNCCCF)ncnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIInChI=1S/C25H32F3N5O2/c1-16-12-19-18-6-3-4-7-20(18)32-22(19)23(33(16)13-25(27,28)14-34)21-17(2)24(31-15-30-21)35-11-10-29-9-5-8-26/h3-4,6-7,15-16,23,29,32,34H,5,8-14H2,1-2H3/t16-,23-/m1/s1
InChIKeyFYGHYLSMAUZDLK-WAIKUNEKSA-N
XLogP3.56
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-{[2-(methylamino)ethoxy]imino}methyl]pyrimidin-4-amine
CID 23646059
5-[(1E)-{[2-(dimethylamino)ethoxy]imino}methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646060
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-{[2-(morpholin-4-yl)ethoxy]imino}methyl]pyrimidin-4-amine
CID 23646062
3-{[(E)-({4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl}methylidene)amino]oxy}propan-1-ol
CID 23646068
2-[(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol
CID 2022572
4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole
CID 663916
4-butoxy-5H-pyrimido[5,4-b]indole
CID 664633
4-Propoxy-5H-pyrimido[5,4-b]indole
CID 2018623
3-[3-[2-[4-[2-(Dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol
CID 155232130
US10149839, Example 65
CID 134199594
US10149839, Example 68
CID 134199598
US10149839, Example 64
CID 134199646

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (CID 135263508) is 2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is Cc1c(OCCNCCCF)ncnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The InChIKey is FYGHYLSMAUZDLK-WAIKUNEKSA-N. The full InChI is InChI=1S/C25H32F3N5O2/c1-16-12-19-18-6-3-4-7-20(18)32-22(19)23(33(16)13-25(27,28)14-34)21-17(2)24(31-15-30-21)35-11-10-29-9-5-8-26/h3-4,6-7,15-16,23,29,32,34H,5,8-14H2,1-2H3/t16-,23-/m1/s1.
What are the key properties of 2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol has a molecular weight of 491.56 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(1S,3R)-1-[6-[2-(3-fluoropropylamino)ethoxy]-5-methylpyrimidin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is sourced from PubChem (CID 135263508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).