7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine

C27H30F3N7O2 — CID 170324685

IUPAC7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
SMILESCc1c(N2CCc3cnc(Nc4ccc(N5CCC(OC(F)(F)F)CC5)cc4)nc3C2)cnc2c1NCCO2
InChIInChI=1S/C27H30F3N7O2/c1-17-23(15-32-25-24(17)31-9-13-38-25)37-10-6-18-14-33-26(35-22(18)16-37)34-19-2-4-20(5-3-19)36-11-7-21(8-12-36)39-27(28,29)30/h2-5,14-15,21,31H,6-13,16H2,1H3,(H,33,34,35)
InChIKeyUIERYTJKUQWJKU-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.80
Rot. Bonds5

About 7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine

7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 170324685) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
PubChem CID170324685
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Name7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
SMILESCc1c(N2CCc3cnc(Nc4ccc(N5CCC(OC(F)(F)F)CC5)cc4)nc3C2)cnc2c1NCCO2
InChIInChI=1S/C27H30F3N7O2/c1-17-23(15-32-25-24(17)31-9-13-38-25)37-10-6-18-14-33-26(35-22(18)16-37)34-19-2-4-20(5-3-19)36-11-7-21(8-12-36)39-27(28,29)30/h2-5,14-15,21,31H,6-13,16H2,1H3,(H,33,34,35)
InChIKeyUIERYTJKUQWJKU-UHFFFAOYSA-N
XLogP4.80
TPSA87.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of 7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine (CID 170324685) is 7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for 7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine is Cc1c(N2CCc3cnc(Nc4ccc(N5CCC(OC(F)(F)F)CC5)cc4)nc3C2)cnc2c1NCCO2.
What is the InChIKey of 7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is UIERYTJKUQWJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-17-23(15-32-25-24(17)31-9-13-38-25)37-10-6-18-14-33-26(35-22(18)16-37)34-19-2-4-20(5-3-19)36-11-7-21(8-12-36)39-27(28,29)30/h2-5,14-15,21,31H,6-13,16H2,1H3,(H,33,34,35).
What are the key properties of 7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 541.58 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 170324685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).