(7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine

C22H18F4N6O — CID 171573074

IUPAC(7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine
SMILESFc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3c(n2)N[C@@H](C(F)(F)F)CO3)c1
InChIInChI=1S/C22H18F4N6O/c23-14-7-13(8-27-10-14)19-31-20(18-21(32-19)30-17(11-33-18)22(24,25)26)28-6-5-12-9-29-16-4-2-1-3-15(12)16/h1-4,7-10,17,29H,5-6,11H2,(H2,28,30,31,32)/t17-/m1/s1
InChIKeyNJJIKRQVNKCYCH-QGZVFWFLSA-N
MW458.42 g/mol
LogP4.55
Rot. Bonds5

About (7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine

(7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine (PubChem CID 171573074) has the molecular formula C22H18F4N6O and a molecular weight of 458.42 g/mol. Its IUPAC name is (7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine.

Molecular Properties

Compound Name(7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine
PubChem CID171573074
Molecular FormulaC22H18F4N6O
Molecular Weight458.42 g/mol
Exact Mass458.15
IUPAC Name(7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine
SMILESFc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3c(n2)N[C@@H](C(F)(F)F)CO3)c1
InChIInChI=1S/C22H18F4N6O/c23-14-7-13(8-27-10-14)19-31-20(18-21(32-19)30-17(11-33-18)22(24,25)26)28-6-5-12-9-29-16-4-2-1-3-15(12)16/h1-4,7-10,17,29H,5-6,11H2,(H2,28,30,31,32)/t17-/m1/s1
InChIKeyNJJIKRQVNKCYCH-QGZVFWFLSA-N
XLogP4.55
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 135376641
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 135376472
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 146409716
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 135376297
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine
CID 162474601
2-(5-fluoro-3-pyridinyl)-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 140944571
3-[2-[3-tert-butyl-5-(5-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-1H-indole
CID 174996746
(7R)-2-chloro-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-7-(methoxymethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine
CID 171572975
N-[2-(1H-indol-3-yl)ethyl]-2-(5-methoxy-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 169040637
tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 162096273
[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 135376370
N-[2-(1H-indol-3-yl)ethyl]-2,6-dipyridin-3-ylpyrimidin-4-amine
CID 5059317

Frequently Asked Questions

What is the IUPAC name of (7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine?
The IUPAC name of (7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine (CID 171573074) is (7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine.
What is the SMILES notation for (7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine?
The canonical SMILES for (7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine is Fc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3c(n2)N[C@@H](C(F)(F)F)CO3)c1.
What is the InChIKey of (7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine?
The InChIKey is NJJIKRQVNKCYCH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18F4N6O/c23-14-7-13(8-27-10-14)19-31-20(18-21(32-19)30-17(11-33-18)22(24,25)26)28-6-5-12-9-29-16-4-2-1-3-15(12)16/h1-4,7-10,17,29H,5-6,11H2,(H2,28,30,31,32)/t17-/m1/s1.
What are the key properties of (7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine?
(7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine has a molecular weight of 458.42 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine is sourced from PubChem (CID 171573074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).