1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid

C23H29N9O3 — CID 139529211

IUPAC1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid
SMILESCC(O)c1cc2cnc(Nc3ccc(N4CCNCC4)nn3)nc2c(N2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C23H29N9O3/c1-14(33)17-11-16-12-25-23(27-18-4-5-19(30-29-18)31-9-6-24-7-10-31)28-20(16)21(26-17)32-8-2-3-15(13-32)22(34)35/h4-5,11-12,14-15,24,33H,2-3,6-10,13H2,1H3,(H,34,35)(H,25,27,28,29)
InChIKeyPQQGJXHPTQNTJC-UHFFFAOYSA-N
MW479.55 g/mol
LogP1.32
Rot. Bonds6

About 1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid

1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid (PubChem CID 139529211) has the molecular formula C23H29N9O3 and a molecular weight of 479.55 g/mol. Its IUPAC name is 1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid
PubChem CID139529211
Molecular FormulaC23H29N9O3
Molecular Weight479.55 g/mol
Exact Mass479.24
IUPAC Name1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid
SMILESCC(O)c1cc2cnc(Nc3ccc(N4CCNCC4)nn3)nc2c(N2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C23H29N9O3/c1-14(33)17-11-16-12-25-23(27-18-4-5-19(30-29-18)31-9-6-24-7-10-31)28-20(16)21(26-17)32-8-2-3-15(13-32)22(34)35/h4-5,11-12,14-15,24,33H,2-3,6-10,13H2,1H3,(H,34,35)(H,25,27,28,29)
InChIKeyPQQGJXHPTQNTJC-UHFFFAOYSA-N
XLogP1.32
TPSA152.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 175054012
1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 155471315
3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one
CID 175725202
1-[[6-[[6-(1-hydroxyethyl)-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol
CID 139529523
1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one
CID 139529204
4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one
CID 139529520
[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(3S)-1-methylpiperidin-3-yl]methanone
CID 139529154
1-[6-[[6-[(2R)-2-hydroxypropyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one
CID 139529326
4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde
CID 150688581
[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpiperidin-2-yl]methanone
CID 139529351
1-[2-[[6-(2-morpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529256
1-[2-[[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529554

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid (CID 139529211) is 1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid is CC(O)c1cc2cnc(Nc3ccc(N4CCNCC4)nn3)nc2c(N2CCCC(C(=O)O)C2)n1.
What is the InChIKey of 1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid?
The InChIKey is PQQGJXHPTQNTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O3/c1-14(33)17-11-16-12-25-23(27-18-4-5-19(30-29-18)31-9-6-24-7-10-31)28-20(16)21(26-17)32-8-2-3-15(13-32)22(34)35/h4-5,11-12,14-15,24,33H,2-3,6-10,13H2,1H3,(H,34,35)(H,25,27,28,29).
What are the key properties of 1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid?
1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid has a molecular weight of 479.55 g/mol, XLogP of 1.32, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 139529211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).