N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine

C25H25F3N4O — CID 166889791

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3=CCNCC3)c3c(c2n1)CCO3
InChIInChI=1S/C25H25F3N4O/c1-13(16-4-3-5-17(21(16)26)24(27)28)30-25-20-12-19(15-6-9-29-10-7-15)23-18(8-11-33-23)22(20)31-14(2)32-25/h3-6,12-13,24,29H,7-11H2,1-2H3,(H,30,31,32)/t13-/m1/s1
InChIKeyBOTPYHFJBGKVQM-CYBMUJFWSA-N
MW454.50 g/mol
LogP5.50
Rot. Bonds5

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine (PubChem CID 166889791) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
PubChem CID166889791
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3=CCNCC3)c3c(c2n1)CCO3
InChIInChI=1S/C25H25F3N4O/c1-13(16-4-3-5-17(21(16)26)24(27)28)30-25-20-12-19(15-6-9-29-10-7-15)23-18(8-11-33-23)22(20)31-14(2)32-25/h3-6,12-13,24,29H,7-11H2,1-2H3,(H,30,31,32)/t13-/m1/s1
InChIKeyBOTPYHFJBGKVQM-CYBMUJFWSA-N
XLogP5.50
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine (CID 166889791) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3=CCNCC3)c3c(c2n1)CCO3.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine?
The InChIKey is BOTPYHFJBGKVQM-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H25F3N4O/c1-13(16-4-3-5-17(21(16)26)24(27)28)30-25-20-12-19(15-6-9-29-10-7-15)23-18(8-11-33-23)22(20)31-14(2)32-25/h3-6,12-13,24,29H,7-11H2,1-2H3,(H,30,31,32)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine has a molecular weight of 454.50 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine is sourced from PubChem (CID 166889791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).