5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

C25H25FN8O4 — CID 118980142

IUPAC5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4cnc5c(c4)OCCN5)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C25H25FN8O4/c1-14(35)24(36)34-6-4-20(18(26)12-34)38-19-3-2-15(8-16(19)10-27)22-30-13-31-25(33-22)32-17-9-21-23(29-11-17)28-5-7-37-21/h2-3,8-9,11,13-14,18,20,35H,4-7,12H2,1H3,(H,28,29)(H,30,31,32,33)/t14-,18+,20-/m0/s1
InChIKeyBPNSGZHWOGXFQP-QMIHWGKISA-N
MW520.53 g/mol
LogP2.05
Rot. Bonds6

About 5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 118980142) has the molecular formula C25H25FN8O4 and a molecular weight of 520.53 g/mol. Its IUPAC name is 5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
PubChem CID118980142
Molecular FormulaC25H25FN8O4
Molecular Weight520.53 g/mol
Exact Mass520.20
IUPAC Name5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4cnc5c(c4)OCCN5)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C25H25FN8O4/c1-14(35)24(36)34-6-4-20(18(26)12-34)38-19-3-2-15(8-16(19)10-27)22-30-13-31-25(33-22)32-17-9-21-23(29-11-17)28-5-7-37-21/h2-3,8-9,11,13-14,18,20,35H,4-7,12H2,1H3,(H,28,29)(H,30,31,32,33)/t14-,18+,20-/m0/s1
InChIKeyBPNSGZHWOGXFQP-QMIHWGKISA-N
XLogP2.05
TPSA158.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (CID 118980142) is 5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4cnc5c(c4)OCCN5)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is BPNSGZHWOGXFQP-QMIHWGKISA-N. The full InChI is InChI=1S/C25H25FN8O4/c1-14(35)24(36)34-6-4-20(18(26)12-34)38-19-3-2-15(8-16(19)10-27)22-30-13-31-25(33-22)32-17-9-21-23(29-11-17)28-5-7-37-21/h2-3,8-9,11,13-14,18,20,35H,4-7,12H2,1H3,(H,28,29)(H,30,31,32,33)/t14-,18+,20-/m0/s1.
What are the key properties of 5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 520.53 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118980142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).