2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate

C53H62N16O8 — CID 158954883

IUPAC2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2nc(C)cc(C(=O)O)n2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2nc(C)cc(C(=O)OC)n2)C3)cc1
InChIInChI=1S/C27H32N8O4.C26H30N8O4/c1-4-28-27(37)30-19-7-5-18(6-8-19)23-31-22-16-35(26-29-17(2)15-21(32-26)25(36)38-3)10-9-20(22)24(33-23)34-11-13-39-14-12-34;1-3-27-26(37)29-18-6-4-17(5-7-18)22-30-21-15-34(25-28-16(2)14-20(31-25)24(35)36)9-8-19(21)23(32-22)33-10-12-38-13-11-33/h5-8,15H,4,9-14,16H2,1-3H3,(H2,28,30,37);4-7,14H,3,8-13,15H2,1-2H3,(H,35,36)(H2,27,29,37)
InChIKeyJLWMQBWJOZFXCE-UHFFFAOYSA-N
MW1051.18 g/mol
LogP5.05
Rot. Bonds12

About 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate

2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate (PubChem CID 158954883) has the molecular formula C53H62N16O8 and a molecular weight of 1051.18 g/mol. Its IUPAC name is 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate
PubChem CID158954883
Molecular FormulaC53H62N16O8
Molecular Weight1051.18 g/mol
Exact Mass1050.49
IUPAC Name2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2nc(C)cc(C(=O)O)n2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2nc(C)cc(C(=O)OC)n2)C3)cc1
InChIInChI=1S/C27H32N8O4.C26H30N8O4/c1-4-28-27(37)30-19-7-5-18(6-8-19)23-31-22-16-35(26-29-17(2)15-21(32-26)25(36)38-3)10-9-20(22)24(33-23)34-11-13-39-14-12-34;1-3-27-26(37)29-18-6-4-17(5-7-18)22-30-21-15-34(25-28-16(2)14-20(31-25)24(35)36)9-8-19(21)23(32-22)33-10-12-38-13-11-33/h5-8,15H,4,9-14,16H2,1-3H3,(H2,28,30,37);4-7,14H,3,8-13,15H2,1-2H3,(H,35,36)(H2,27,29,37)
InChIKeyJLWMQBWJOZFXCE-UHFFFAOYSA-N
XLogP5.05
TPSA280.40 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.18
LogP ≤ 55.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate with MolForge

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Related Compounds

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2-[[2-[4-(Dimethylamino)phenyl]-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-4-carbonyl]amino]-3-phenylmethoxypropanoic acid
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22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
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CID 21306212
2-(2-(4-(3-ethyl-ureido)phenyl)-4-morpholino-5,6-dihydropyrido[3,4-d]pyrimidin-7(8H)-yl)-6-methylpyrimidine-4-carboxylic acid
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CID 60057737

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate?
The IUPAC name of 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate (CID 158954883) is 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2nc(C)cc(C(=O)O)n2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2nc(C)cc(C(=O)OC)n2)C3)cc1.
What is the InChIKey of 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate?
The InChIKey is JLWMQBWJOZFXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O4.C26H30N8O4/c1-4-28-27(37)30-19-7-5-18(6-8-19)23-31-22-16-35(26-29-17(2)15-21(32-26)25(36)38-3)10-9-20(22)24(33-23)34-11-13-39-14-12-34;1-3-27-26(37)29-18-6-4-17(5-7-18)22-30-21-15-34(25-28-16(2)14-20(31-25)24(35)36)9-8-19(21)23(32-22)33-10-12-38-13-11-33/h5-8,15H,4,9-14,16H2,1-3H3,(H2,28,30,37);4-7,14H,3,8-13,15H2,1-2H3,(H,35,36)(H2,27,29,37).
What are the key properties of 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate?
2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate has a molecular weight of 1051.18 g/mol, XLogP of 5.05, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 158954883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).