5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide

C27H31FN6O3 — CID 156538065

IUPAC5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2ccc3c(N4CCOCC4C)nc(N4CCO[C@@H]5CCC[C@@H]54)nc3n2)ccc1F
InChIInChI=1S/C27H31FN6O3/c1-16-15-36-12-10-33(16)25-18-7-9-21(17-6-8-20(28)19(14-17)26(35)29-2)30-24(18)31-27(32-25)34-11-13-37-23-5-3-4-22(23)34/h6-9,14,16,22-23H,3-5,10-13,15H2,1-2H3,(H,29,35)/t16?,22-,23+/m0/s1
InChIKeyRVIQALZRSVYBBA-HHBYWCROSA-N
MW506.58 g/mol
LogP3.17
Rot. Bonds4

About 5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide

5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide (PubChem CID 156538065) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide
PubChem CID156538065
Molecular FormulaC27H31FN6O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Name5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2ccc3c(N4CCOCC4C)nc(N4CCO[C@@H]5CCC[C@@H]54)nc3n2)ccc1F
InChIInChI=1S/C27H31FN6O3/c1-16-15-36-12-10-33(16)25-18-7-9-21(17-6-8-20(28)19(14-17)26(35)29-2)30-24(18)31-27(32-25)34-11-13-37-23-5-3-4-22(23)34/h6-9,14,16,22-23H,3-5,10-13,15H2,1-2H3,(H,29,35)/t16?,22-,23+/m0/s1
InChIKeyRVIQALZRSVYBBA-HHBYWCROSA-N
XLogP3.17
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide with MolForge

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Related Compounds

3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
CID 25262792
N-methyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 58279487
N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]propan-2-amine
CID 57441966
2-methoxy-N-methyl-5-[2-[(3S)-3-methylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzamide;2-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid
CID 158779468
(3S)-4-[7-(4-fluorophenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 57441858
N-methyl-3-[2-[(3S)-3-methylmorpholin-4-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 118591386
3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
CID 76539908
3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(oxan-4-yl)benzamide
CID 57463677
N-[4-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]acetamide
CID 66673423
N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methoxy-N-methylethanamine
CID 59703487
3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
CID 147794697
2-methoxy-5-[4-(3-methylmorpholin-4-yl)-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 66674135

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide (CID 156538065) is 5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2ccc3c(N4CCOCC4C)nc(N4CCO[C@@H]5CCC[C@@H]54)nc3n2)ccc1F.
What is the InChIKey of 5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is RVIQALZRSVYBBA-HHBYWCROSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-16-15-36-12-10-33(16)25-18-7-9-21(17-6-8-20(28)19(14-17)26(35)29-2)30-24(18)31-27(32-25)34-11-13-37-23-5-3-4-22(23)34/h6-9,14,16,22-23H,3-5,10-13,15H2,1-2H3,(H,29,35)/t16?,22-,23+/m0/s1.
What are the key properties of 5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide?
5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 506.58 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 156538065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).