2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol

C21H21Cl2N7O3 — CID 135181212

IUPAC2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCc3cnn(CCO)c3)n2)c1Cl
InChIInChI=1S/C21H21Cl2N7O3/c1-32-14-6-15(33-2)18(23)16(17(14)22)13-5-12-9-26-21(24)29-19(12)20(28-13)25-7-11-8-27-30(10-11)3-4-31/h5-6,8-10,31H,3-4,7H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyJCOFGACPUANXGI-UHFFFAOYSA-N
MW490.35 g/mol
LogP3.40
Rot. Bonds8

About 2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol

2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol (PubChem CID 135181212) has the molecular formula C21H21Cl2N7O3 and a molecular weight of 490.35 g/mol. Its IUPAC name is 2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol
PubChem CID135181212
Molecular FormulaC21H21Cl2N7O3
Molecular Weight490.35 g/mol
Exact Mass489.11
IUPAC Name2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCc3cnn(CCO)c3)n2)c1Cl
InChIInChI=1S/C21H21Cl2N7O3/c1-32-14-6-15(33-2)18(23)16(17(14)22)13-5-12-9-26-21(24)29-19(12)20(28-13)25-7-11-8-27-30(10-11)3-4-31/h5-6,8-10,31H,3-4,7H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyJCOFGACPUANXGI-UHFFFAOYSA-N
XLogP3.40
TPSA133.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol (CID 135181212) is 2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol is COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCc3cnn(CCO)c3)n2)c1Cl.
What is the InChIKey of 2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol?
The InChIKey is JCOFGACPUANXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N7O3/c1-32-14-6-15(33-2)18(23)16(17(14)22)13-5-12-9-26-21(24)29-19(12)20(28-13)25-7-11-8-27-30(10-11)3-4-31/h5-6,8-10,31H,3-4,7H2,1-2H3,(H,25,28)(H2,24,26,29).
What are the key properties of 2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol?
2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol has a molecular weight of 490.35 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 135181212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).