3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline

C26H33ClF3N7O — CID 167165166

IUPAC3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cc(N)cc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C26H33ClF3N7O/c1-35-7-2-3-18(35)14-38-25-33-21-13-36(22-10-15(31)9-20(27)23(22)26(28,29)30)8-6-19(21)24(34-25)37-11-16-4-5-17(12-37)32-16/h9-10,16-18,32H,2-8,11-14,31H2,1H3/t16?,17?,18-/m0/s1
InChIKeyIQXRDUWCWNTGPI-ABHNRTSZSA-N
MW552.05 g/mol
LogP3.71
Rot. Bonds5

About 3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline

3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline (PubChem CID 167165166) has the molecular formula C26H33ClF3N7O and a molecular weight of 552.05 g/mol. Its IUPAC name is 3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
PubChem CID167165166
Molecular FormulaC26H33ClF3N7O
Molecular Weight552.05 g/mol
Exact Mass551.24
IUPAC Name3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cc(N)cc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C26H33ClF3N7O/c1-35-7-2-3-18(35)14-38-25-33-21-13-36(22-10-15(31)9-20(27)23(22)26(28,29)30)8-6-19(21)24(34-25)37-11-16-4-5-17(12-37)32-16/h9-10,16-18,32H,2-8,11-14,31H2,1H3/t16?,17?,18-/m0/s1
InChIKeyIQXRDUWCWNTGPI-ABHNRTSZSA-N
XLogP3.71
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline (CID 167165166) is 3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline is CN1CCC[C@H]1COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cc(N)cc(Cl)c1C(F)(F)F)C2.
What is the InChIKey of 3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?
The InChIKey is IQXRDUWCWNTGPI-ABHNRTSZSA-N. The full InChI is InChI=1S/C26H33ClF3N7O/c1-35-7-2-3-18(35)14-38-25-33-21-13-36(22-10-15(31)9-20(27)23(22)26(28,29)30)8-6-19(21)24(34-25)37-11-16-4-5-17(12-37)32-16/h9-10,16-18,32H,2-8,11-14,31H2,1H3/t16?,17?,18-/m0/s1.
What are the key properties of 3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?
3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline has a molecular weight of 552.05 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 167165166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).