6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine

C27H29FN8O — CID 164514723

IUPAC6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4cnc5c(c4)CN(C(C)C)CC5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C27H29FN8O/c1-14(2)36-6-4-21-16(13-36)8-17(10-31-21)34-27-33-12-20-22(35-27)9-18(23(28)24(20)29)19-11-32-26-25(15(19)3)30-5-7-37-26/h8-12,14,30H,4-7,13,29H2,1-3H3,(H,33,34,35)
InChIKeyCABNSCYRDBHWNO-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.43
Rot. Bonds4

About 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine

6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine (PubChem CID 164514723) has the molecular formula C27H29FN8O and a molecular weight of 500.58 g/mol. Its IUPAC name is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine
PubChem CID164514723
Molecular FormulaC27H29FN8O
Molecular Weight500.58 g/mol
Exact Mass500.24
IUPAC Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4cnc5c(c4)CN(C(C)C)CC5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C27H29FN8O/c1-14(2)36-6-4-21-16(13-36)8-17(10-31-21)34-27-33-12-20-22(35-27)9-18(23(28)24(20)29)19-11-32-26-25(15(19)3)30-5-7-37-26/h8-12,14,30H,4-7,13,29H2,1-3H3,(H,33,34,35)
InChIKeyCABNSCYRDBHWNO-UHFFFAOYSA-N
XLogP4.43
TPSA114.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine (CID 164514723) is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine.
What is the SMILES notation for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4cnc5c(c4)CN(C(C)C)CC5)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine?
The InChIKey is CABNSCYRDBHWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O/c1-14(2)36-6-4-21-16(13-36)8-17(10-31-21)34-27-33-12-20-22(35-27)9-18(23(28)24(20)29)19-11-32-26-25(15(19)3)30-5-7-37-26/h8-12,14,30H,4-7,13,29H2,1-3H3,(H,33,34,35).
What are the key properties of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine?
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine has a molecular weight of 500.58 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).