N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine

C20H23ClF3N5O — CID 155686433

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(CC1CCOC1)C2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23ClF3N5O/c1-11(13-4-14(20(22,23)24)6-15(25)5-13)26-18-16-8-29(7-12-2-3-30-10-12)9-17(16)27-19(21)28-18/h4-6,11-12H,2-3,7-10,25H2,1H3,(H,26,27,28)/t11-,12?/m1/s1
InChIKeyABBCDWAAMVVFAQ-JHJMLUEUSA-N
MW441.89 g/mol
LogP4.26
Rot. Bonds5

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 155686433) has the molecular formula C20H23ClF3N5O and a molecular weight of 441.89 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
PubChem CID155686433
Molecular FormulaC20H23ClF3N5O
Molecular Weight441.89 g/mol
Exact Mass441.15
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(CC1CCOC1)C2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23ClF3N5O/c1-11(13-4-14(20(22,23)24)6-15(25)5-13)26-18-16-8-29(7-12-2-3-30-10-12)9-17(16)27-19(21)28-18/h4-6,11-12H,2-3,7-10,25H2,1H3,(H,26,27,28)/t11-,12?/m1/s1
InChIKeyABBCDWAAMVVFAQ-JHJMLUEUSA-N
XLogP4.26
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine (CID 155686433) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine is C[C@@H](Nc1nc(Cl)nc2c1CN(CC1CCOC1)C2)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ABBCDWAAMVVFAQ-JHJMLUEUSA-N. The full InChI is InChI=1S/C20H23ClF3N5O/c1-11(13-4-14(20(22,23)24)6-15(25)5-13)26-18-16-8-29(7-12-2-3-30-10-12)9-17(16)27-19(21)28-18/h4-6,11-12H,2-3,7-10,25H2,1H3,(H,26,27,28)/t11-,12?/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 441.89 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 155686433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).