N-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine

C22H25F3N6O3 — CID 170146455

IUPACN-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NCc3nc(N)cc(C(F)(F)F)n3)c2cc1OC(C)[C@H]1CCOC1
InChIInChI=1S/C22H25F3N6O3/c1-11(13-4-5-33-10-13)34-17-6-14-15(7-16(17)32-3)28-12(2)29-21(14)27-9-20-30-18(22(23,24)25)8-19(26)31-20/h6-8,11,13H,4-5,9-10H2,1-3H3,(H2,26,30,31)(H,27,28,29)/t11?,13-/m0/s1
InChIKeyTVFVMAQHUKJOCB-YUZLPWPTSA-N
MW478.48 g/mol
LogP3.75
Rot. Bonds7

About N-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine

N-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine (PubChem CID 170146455) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is N-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine
PubChem CID170146455
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC NameN-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NCc3nc(N)cc(C(F)(F)F)n3)c2cc1OC(C)[C@H]1CCOC1
InChIInChI=1S/C22H25F3N6O3/c1-11(13-4-5-33-10-13)34-17-6-14-15(7-16(17)32-3)28-12(2)29-21(14)27-9-20-30-18(22(23,24)25)8-19(26)31-20/h6-8,11,13H,4-5,9-10H2,1-3H3,(H2,26,30,31)(H,27,28,29)/t11?,13-/m0/s1
InChIKeyTVFVMAQHUKJOCB-YUZLPWPTSA-N
XLogP3.75
TPSA117.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine?
The IUPAC name of N-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine (CID 170146455) is N-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine.
What is the SMILES notation for N-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine?
The canonical SMILES for N-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine is COc1cc2nc(C)nc(NCc3nc(N)cc(C(F)(F)F)n3)c2cc1OC(C)[C@H]1CCOC1.
What is the InChIKey of N-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine?
The InChIKey is TVFVMAQHUKJOCB-YUZLPWPTSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c1-11(13-4-5-33-10-13)34-17-6-14-15(7-16(17)32-3)28-12(2)29-21(14)27-9-20-30-18(22(23,24)25)8-19(26)31-20/h6-8,11,13H,4-5,9-10H2,1-3H3,(H2,26,30,31)(H,27,28,29)/t11?,13-/m0/s1.
What are the key properties of N-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine?
N-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine has a molecular weight of 478.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]quinazolin-4-amine is sourced from PubChem (CID 170146455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).