3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol

C25H23ClN4O2 — CID 130204090

IUPAC3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol
SMILESOc1c(Cc2ccccc2Cl)n2c3c(cc(-c4ccnc(NC5CCOC5)n4)cc13)CC2
InChIInChI=1S/C25H23ClN4O2/c26-20-4-2-1-3-15(20)13-22-24(31)19-12-17(11-16-6-9-30(22)23(16)19)21-5-8-27-25(29-21)28-18-7-10-32-14-18/h1-5,8,11-12,18,31H,6-7,9-10,13-14H2,(H,27,28,29)
InChIKeyMSQNCOPYCWACJE-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.80
Rot. Bonds5

About 3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol

3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol (PubChem CID 130204090) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol
PubChem CID130204090
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol
SMILESOc1c(Cc2ccccc2Cl)n2c3c(cc(-c4ccnc(NC5CCOC5)n4)cc13)CC2
InChIInChI=1S/C25H23ClN4O2/c26-20-4-2-1-3-15(20)13-22-24(31)19-12-17(11-16-6-9-30(22)23(16)19)21-5-8-27-25(29-21)28-18-7-10-32-14-18/h1-5,8,11-12,18,31H,6-7,9-10,13-14H2,(H,27,28,29)
InChIKeyMSQNCOPYCWACJE-UHFFFAOYSA-N
XLogP4.80
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216698
4-(2,3-dihydroindol-1-yl)-N-[(3R)-oxolan-3-yl]pyrimidin-2-amine
CID 129086091
3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol
CID 71166907
2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide
CID 130204505
4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216858
4-[1-[2-(2-chlorophenyl)ethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 130204317
N-[(3S)-oxolan-3-yl]pyrimidin-2-amine
CID 175803601
2-(2-chlorophenyl)-1-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 138514289
4-(3-aminopyrrolidin-1-yl)-N-(oxolan-3-yl)pyrimidin-2-amine
CID 76709052
2-chloro-6-[(oxolan-3-ylamino)methyl]phenol
CID 112554992
4-[3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216277
1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727469

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol (CID 130204090) is 3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol is Oc1c(Cc2ccccc2Cl)n2c3c(cc(-c4ccnc(NC5CCOC5)n4)cc13)CC2.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol?
The InChIKey is MSQNCOPYCWACJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c26-20-4-2-1-3-15(20)13-22-24(31)19-12-17(11-16-6-9-30(22)23(16)19)21-5-8-27-25(29-21)28-18-7-10-32-14-18/h1-5,8,11-12,18,31H,6-7,9-10,13-14H2,(H,27,28,29).
What are the key properties of 3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol?
3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol has a molecular weight of 446.94 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol is sourced from PubChem (CID 130204090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).