2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

C29H36N8O3 — CID 170324108

IUPAC2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)NCCO4)CC3)ccc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C29H36N8O3/c1-19-15-22(3-4-23(19)27(38)31-6-9-36-10-13-39-14-11-36)34-29-33-16-21-5-8-37(18-24(21)35-29)25-17-32-28-26(20(25)2)30-7-12-40-28/h3-4,15-17,30H,5-14,18H2,1-2H3,(H,31,38)(H,33,34,35)
InChIKeyLUOVBUYHROGDFU-UHFFFAOYSA-N
MW544.66 g/mol
LogP2.66
Rot. Bonds7

About 2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 170324108) has the molecular formula C29H36N8O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID170324108
Molecular FormulaC29H36N8O3
Molecular Weight544.66 g/mol
Exact Mass544.29
IUPAC Name2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)NCCO4)CC3)ccc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C29H36N8O3/c1-19-15-22(3-4-23(19)27(38)31-6-9-36-10-13-39-14-11-36)34-29-33-16-21-5-8-37(18-24(21)35-29)25-17-32-28-26(20(25)2)30-7-12-40-28/h3-4,15-17,30H,5-14,18H2,1-2H3,(H,31,38)(H,33,34,35)
InChIKeyLUOVBUYHROGDFU-UHFFFAOYSA-N
XLogP2.66
TPSA116.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 170324108) is 2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is Cc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)NCCO4)CC3)ccc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is LUOVBUYHROGDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3/c1-19-15-22(3-4-23(19)27(38)31-6-9-36-10-13-39-14-11-36)34-29-33-16-21-5-8-37(18-24(21)35-29)25-17-32-28-26(20(25)2)30-7-12-40-28/h3-4,15-17,30H,5-14,18H2,1-2H3,(H,31,38)(H,33,34,35).
What are the key properties of 2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 544.66 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 170324108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).