N-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide

C33H36N6O4 — CID 167021870

IUPACN-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide
SMILESCCOC1CCC(Nc2ncc3c(NC(=O)c4ccccc4)ncc(-c4ccc(C(=O)N5CCOCC5)cc4)c3n2)CC1
InChIInChI=1S/C33H36N6O4/c1-2-43-26-14-12-25(13-15-26)36-33-35-21-28-29(37-33)27(20-34-30(28)38-31(40)23-6-4-3-5-7-23)22-8-10-24(11-9-22)32(41)39-16-18-42-19-17-39/h3-11,20-21,25-26H,2,12-19H2,1H3,(H,34,38,40)(H,35,36,37)
InChIKeyDSLMOSXELMMHEB-UHFFFAOYSA-N
MW580.69 g/mol
LogP5.18
Rot. Bonds8

About N-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide

N-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide (PubChem CID 167021870) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is N-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide
PubChem CID167021870
Molecular FormulaC33H36N6O4
Molecular Weight580.69 g/mol
Exact Mass580.28
IUPAC NameN-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide
SMILESCCOC1CCC(Nc2ncc3c(NC(=O)c4ccccc4)ncc(-c4ccc(C(=O)N5CCOCC5)cc4)c3n2)CC1
InChIInChI=1S/C33H36N6O4/c1-2-43-26-14-12-25(13-15-26)36-33-35-21-28-29(37-33)27(20-34-30(28)38-31(40)23-6-4-3-5-7-23)22-8-10-24(11-9-22)32(41)39-16-18-42-19-17-39/h3-11,20-21,25-26H,2,12-19H2,1H3,(H,34,38,40)(H,35,36,37)
InChIKeyDSLMOSXELMMHEB-UHFFFAOYSA-N
XLogP5.18
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide with MolForge

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Related Compounds

N-[2-[(4-methoxycyclohexyl)amino]-8-(1,2-oxazol-4-yl)pyrido[4,3-d]pyrimidin-5-yl]benzamide
CID 167021746
[4-[(3-ethoxypyrazin-2-yl)amino]piperidin-1-yl]-phenylmethanone
CID 87053000
N-[3-(morpholine-4-carbonyl)phenyl]-4-phenylbenzamide
CID 17205412
N-[1-[[4-(morpholine-4-carbonyl)phenyl]methyl]indazol-3-yl]benzamide
CID 126472377
4-ethoxy-N-[1-(4-phenylbenzoyl)piperidin-4-yl]benzamide
CID 108551846
[4-[4-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 146565174
5-chloro-N-(4-methoxycyclohexyl)-8-(4-morpholin-4-ylquinazolin-7-yl)pyrido[4,3-d]pyrimidin-2-amine
CID 167021898
4-ethoxy-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 17205497
(4-ethoxypiperidin-1-yl)-[4-(methylamino)phenyl]methanone
CID 55047272
ethyl 4-[(4,5-diphenylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate
CID 68580771
[4-[2-(cyclopropylamino)-5-pyridin-2-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 46962321
[6-(cyclopropylamino)-3-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 56742496

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide?
The IUPAC name of N-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide (CID 167021870) is N-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide?
The canonical SMILES for N-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide is CCOC1CCC(Nc2ncc3c(NC(=O)c4ccccc4)ncc(-c4ccc(C(=O)N5CCOCC5)cc4)c3n2)CC1.
What is the InChIKey of N-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide?
The InChIKey is DSLMOSXELMMHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-2-43-26-14-12-25(13-15-26)36-33-35-21-28-29(37-33)27(20-34-30(28)38-31(40)23-6-4-3-5-7-23)22-8-10-24(11-9-22)32(41)39-16-18-42-19-17-39/h3-11,20-21,25-26H,2,12-19H2,1H3,(H,34,38,40)(H,35,36,37).
What are the key properties of N-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide?
N-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide has a molecular weight of 580.69 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-ethoxycyclohexyl)amino]-8-[4-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 167021870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).