1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol

C22H29N9O2 — CID 175054012

IUPAC1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESCC(O)c1cc2cnc(Nc3ccc(N4CCNCC4)nn3)nc2c(N[C@@H]2CCCOC2)n1
InChIInChI=1S/C22H29N9O2/c1-14(32)17-11-15-12-24-22(28-20(15)21(26-17)25-16-3-2-10-33-13-16)27-18-4-5-19(30-29-18)31-8-6-23-7-9-31/h4-5,11-12,14,16,23,32H,2-3,6-10,13H2,1H3,(H,25,26)(H,24,27,28,29)/t14?,16-/m1/s1
InChIKeyIYQSKGKHFBUTKS-BZSJEYESSA-N
MW451.54 g/mol
LogP1.61
Rot. Bonds6

About 1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol

1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 175054012) has the molecular formula C22H29N9O2 and a molecular weight of 451.54 g/mol. Its IUPAC name is 1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

Compound Name1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
PubChem CID175054012
Molecular FormulaC22H29N9O2
Molecular Weight451.54 g/mol
Exact Mass451.24
IUPAC Name1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESCC(O)c1cc2cnc(Nc3ccc(N4CCNCC4)nn3)nc2c(N[C@@H]2CCCOC2)n1
InChIInChI=1S/C22H29N9O2/c1-14(32)17-11-15-12-24-22(28-20(15)21(26-17)25-16-3-2-10-33-13-16)27-18-4-5-19(30-29-18)31-8-6-23-7-9-31/h4-5,11-12,14,16,23,32H,2-3,6-10,13H2,1H3,(H,25,26)(H,24,27,28,29)/t14?,16-/m1/s1
InChIKeyIYQSKGKHFBUTKS-BZSJEYESSA-N
XLogP1.61
TPSA133.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The IUPAC name of 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) is 1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol.
What is the SMILES notation for 1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The canonical SMILES for 1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol is CC(O)c1cc2cnc(Nc3ccc(N4CCNCC4)nn3)nc2c(N[C@@H]2CCCOC2)n1.
What is the InChIKey of 1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The InChIKey is IYQSKGKHFBUTKS-BZSJEYESSA-N. The full InChI is InChI=1S/C22H29N9O2/c1-14(32)17-11-15-12-24-22(28-20(15)21(26-17)25-16-3-2-10-33-13-16)27-18-4-5-19(30-29-18)31-8-6-23-7-9-31/h4-5,11-12,14,16,23,32H,2-3,6-10,13H2,1H3,(H,25,26)(H,24,27,28,29)/t14?,16-/m1/s1.
What are the key properties of 1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?
1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 451.54 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 175054012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).