2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol

C23H28F3N5O3 — CID 122585206

IUPAC2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol
SMILESCCCCC(CO)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)C(F)(F)F
InChIInChI=1S/C23H28F3N5O3/c1-4-5-10-22(14-32,23(24,25)26)31-20-19-17(7-6-11-27-19)29-21(30-20)28-13-15-8-9-16(33-2)12-18(15)34-3/h6-9,11-12,32H,4-5,10,13-14H2,1-3H3,(H2,28,29,30,31)
InChIKeyBIPAVKNOPZGSFV-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.55
Rot. Bonds11

About 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol

2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol (PubChem CID 122585206) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol.

Molecular Properties

Compound Name2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol
PubChem CID122585206
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Name2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol
SMILESCCCCC(CO)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)C(F)(F)F
InChIInChI=1S/C23H28F3N5O3/c1-4-5-10-22(14-32,23(24,25)26)31-20-19-17(7-6-11-27-19)29-21(30-20)28-13-15-8-9-16(33-2)12-18(15)34-3/h6-9,11-12,32H,4-5,10,13-14H2,1-3H3,(H2,28,29,30,31)
InChIKeyBIPAVKNOPZGSFV-UHFFFAOYSA-N
XLogP4.55
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol?
The IUPAC name of 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol (CID 122585206) is 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol.
What is the SMILES notation for 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol?
The canonical SMILES for 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol is CCCCC(CO)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)C(F)(F)F.
What is the InChIKey of 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol?
The InChIKey is BIPAVKNOPZGSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c1-4-5-10-22(14-32,23(24,25)26)31-20-19-17(7-6-11-27-19)29-21(30-20)28-13-15-8-9-16(33-2)12-18(15)34-3/h6-9,11-12,32H,4-5,10,13-14H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol?
2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol has a molecular weight of 479.50 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-(trifluoromethyl)hexan-1-ol is sourced from PubChem (CID 122585206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).