methyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol

C46H58N16O3 — CID 158539692

IUPACmethyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESCC(O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2c(N2CCCCC2)n1.COC(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2c(N2CCCCC2)n1
InChIInChI=1S/C23H28N8O2.C23H30N8O/c1-33-22(32)18-13-16-14-26-23(29-20(16)21(27-18)31-9-3-2-4-10-31)28-19-6-5-17(15-25-19)30-11-7-24-8-12-30;1-16(32)19-13-17-14-26-23(29-21(17)22(27-19)31-9-3-2-4-10-31)28-20-6-5-18(15-25-20)30-11-7-24-8-12-30/h5-6,13-15,24H,2-4,7-12H2,1H3,(H,25,26,28,29);5-6,13-16,24,32H,2-4,7-12H2,1H3,(H,25,26,28,29)
InChIKeyHOJGFSMTDBYZGO-UHFFFAOYSA-N
MW883.08 g/mol
LogP4.97
Rot. Bonds10

About methyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol

methyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 158539692) has the molecular formula C46H58N16O3 and a molecular weight of 883.08 g/mol. Its IUPAC name is methyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

Compound Namemethyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol
PubChem CID158539692
Molecular FormulaC46H58N16O3
Molecular Weight883.08 g/mol
Exact Mass882.49
IUPAC Namemethyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESCC(O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2c(N2CCCCC2)n1.COC(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2c(N2CCCCC2)n1
InChIInChI=1S/C23H28N8O2.C23H30N8O/c1-33-22(32)18-13-16-14-26-23(29-20(16)21(27-18)31-9-3-2-4-10-31)28-19-6-5-17(15-25-19)30-11-7-24-8-12-30;1-16(32)19-13-17-14-26-23(29-21(17)22(27-19)31-9-3-2-4-10-31)28-20-6-5-18(15-25-20)30-11-7-24-8-12-30/h5-6,13-15,24H,2-4,7-12H2,1H3,(H,25,26,28,29);5-6,13-16,24,32H,2-4,7-12H2,1H3,(H,25,26,28,29)
InChIKeyHOJGFSMTDBYZGO-UHFFFAOYSA-N
XLogP4.97
TPSA210.73 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.08
LogP ≤ 54.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze methyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

5-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
CID 67128133
Ethyl 4-[[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137648104
8-(2-Methoxyethylamino)-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869246
8-(2-Hydroxyethylamino)-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869303
Bis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
CID 13143499
5-Chloro-6-[6-(methoxymethyl)-8-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carboxylic acid
CID 58645637
propyl 4-[4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine-6-carboxylate
CID 121374241
2,2,2-Trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 134555264
(1R)-1-[8-[(3S)-3-fluoropiperidin-1-yl]-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529146
1-[8-[(3S)-3-fluoropiperidin-1-yl]-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529148
(1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529175
1-[8-(4,4-Difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529176

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol?
The IUPAC name of methyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol (CID 158539692) is methyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol.
What is the SMILES notation for methyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol?
The canonical SMILES for methyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol is CC(O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2c(N2CCCCC2)n1.COC(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2c(N2CCCCC2)n1.
What is the InChIKey of methyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol?
The InChIKey is HOJGFSMTDBYZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2.C23H30N8O/c1-33-22(32)18-13-16-14-26-23(29-20(16)21(27-18)31-9-3-2-4-10-31)28-19-6-5-17(15-25-19)30-11-7-24-8-12-30;1-16(32)19-13-17-14-26-23(29-21(17)22(27-19)31-9-3-2-4-10-31)28-20-6-5-18(15-25-20)30-11-7-24-8-12-30/h5-6,13-15,24H,2-4,7-12H2,1H3,(H,25,26,28,29);5-6,13-16,24,32H,2-4,7-12H2,1H3,(H,25,26,28,29).
What are the key properties of methyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol?
methyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 883.08 g/mol, XLogP of 4.97, 10 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidine-6-carboxylate;1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 158539692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).