[8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid

C46H55N15O3 — CID 158775134

IUPAC[8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid
SMILESCN1CCN(c2ccc(Nc3ncc4cc(CO)nc(C5=CCCCC5)c4n3)nc2)CC1.O=C(O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2c(N2CCCCC2)n1
InChIInChI=1S/C24H29N7O.C22H26N8O2/c1-30-9-11-31(12-10-30)20-7-8-21(25-15-20)28-24-26-14-18-13-19(16-32)27-22(23(18)29-24)17-5-3-2-4-6-17;31-21(32)17-12-15-13-25-22(28-19(15)20(26-17)30-8-2-1-3-9-30)27-18-5-4-16(14-24-18)29-10-6-23-7-11-29/h5,7-8,13-15,32H,2-4,6,9-12,16H2,1H3,(H,25,26,28,29);4-5,12-14,23H,1-3,6-11H2,(H,31,32)(H,24,25,27,28)
InChIKeyIQJLVMABVAEFOV-UHFFFAOYSA-N
MW866.05 g/mol
LogP5.63
Rot. Bonds10

About [8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid

[8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid (PubChem CID 158775134) has the molecular formula C46H55N15O3 and a molecular weight of 866.05 g/mol. Its IUPAC name is [8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name[8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid
PubChem CID158775134
Molecular FormulaC46H55N15O3
Molecular Weight866.05 g/mol
Exact Mass865.46
IUPAC Name[8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid
SMILESCN1CCN(c2ccc(Nc3ncc4cc(CO)nc(C5=CCCCC5)c4n3)nc2)CC1.O=C(O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2c(N2CCCCC2)n1
InChIInChI=1S/C24H29N7O.C22H26N8O2/c1-30-9-11-31(12-10-30)20-7-8-21(25-15-20)28-24-26-14-18-13-19(16-32)27-22(23(18)29-24)17-5-3-2-4-6-17;31-21(32)17-12-15-13-25-22(28-19(15)20(26-17)30-8-2-1-3-9-30)27-18-5-4-16(14-24-18)29-10-6-23-7-11-29/h5,7-8,13-15,32H,2-4,6,9-12,16H2,1H3,(H,25,26,28,29);4-5,12-14,23H,1-3,6-11H2,(H,31,32)(H,24,25,27,28)
InChIKeyIQJLVMABVAEFOV-UHFFFAOYSA-N
XLogP5.63
TPSA209.70 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.05
LogP ≤ 55.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze [8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-(Trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyridin-2-ylamino)pyrido[2,3-b]pyrazin-3-yl)nicotinic acid
CID 49863891
5-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
CID 67128133
3-(Trifluoromethyl)-2-(5-(5-(trifluoromethyl)pyridin-2-ylamino)-1,8-naphthyridin-2-yl)isonicotinic acid
CID 49863868
4-[3-(Hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46850921
8-(dimethylamino)-4-(1H-indol-4-yl)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869166
4-(1H-indol-4-yl)-8-(methylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869167
4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869168
8-[2-hydroxyethyl(methyl)amino]-4-(1H-indol-4-yl)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869169
4-(1H-indol-5-yl)-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869241
8-(Dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869243
8-[2-Hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869244
4-[4-(Hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869511

Frequently Asked Questions

What is the IUPAC name of [8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid?
The IUPAC name of [8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid (CID 158775134) is [8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for [8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for [8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid is CN1CCN(c2ccc(Nc3ncc4cc(CO)nc(C5=CCCCC5)c4n3)nc2)CC1.O=C(O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2c(N2CCCCC2)n1.
What is the InChIKey of [8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid?
The InChIKey is IQJLVMABVAEFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O.C22H26N8O2/c1-30-9-11-31(12-10-30)20-7-8-21(25-15-20)28-24-26-14-18-13-19(16-32)27-22(23(18)29-24)17-5-3-2-4-6-17;31-21(32)17-12-15-13-25-22(28-19(15)20(26-17)30-8-2-1-3-9-30)27-18-5-4-16(14-24-18)29-10-6-23-7-11-29/h5,7-8,13-15,32H,2-4,6,9-12,16H2,1H3,(H,25,26,28,29);4-5,12-14,23H,1-3,6-11H2,(H,31,32)(H,24,25,27,28).
What are the key properties of [8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid?
[8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid has a molecular weight of 866.05 g/mol, XLogP of 5.63, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclohexen-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]methanol;2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 158775134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).