2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexan-1-ol

C22H27F2N5O3 — CID 122585107

IUPAC2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexan-1-ol
SMILESCOc1ccc(CNc2nc(NC(CO)CCC(C)(F)F)c3ncccc3n2)c(OC)c1
InChIInChI=1S/C22H27F2N5O3/c1-22(23,24)9-8-15(13-30)27-20-19-17(5-4-10-25-19)28-21(29-20)26-12-14-6-7-16(31-2)11-18(14)32-3/h4-7,10-11,15,30H,8-9,12-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyHJDWTIPUEJURNV-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.86
Rot. Bonds11

About 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexan-1-ol

2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexan-1-ol (PubChem CID 122585107) has the molecular formula C22H27F2N5O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexan-1-ol.

Molecular Properties

Compound Name2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexan-1-ol
PubChem CID122585107
Molecular FormulaC22H27F2N5O3
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Name2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexan-1-ol
SMILESCOc1ccc(CNc2nc(NC(CO)CCC(C)(F)F)c3ncccc3n2)c(OC)c1
InChIInChI=1S/C22H27F2N5O3/c1-22(23,24)9-8-15(13-30)27-20-19-17(5-4-10-25-19)28-21(29-20)26-12-14-6-7-16(31-2)11-18(14)32-3/h4-7,10-11,15,30H,8-9,12-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyHJDWTIPUEJURNV-UHFFFAOYSA-N
XLogP3.86
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.86
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]-5,5-difluorohexan-1-ol?
The IUPAC name of 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexan-1-ol (CID 122585107) is 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexan-1-ol.
What is the SMILES notation for 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexan-1-ol?
The canonical SMILES for 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexan-1-ol is COc1ccc(CNc2nc(NC(CO)CCC(C)(F)F)c3ncccc3n2)c(OC)c1.
What is the InChIKey of 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexan-1-ol?
The InChIKey is HJDWTIPUEJURNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O3/c1-22(23,24)9-8-15(13-30)27-20-19-17(5-4-10-25-19)28-21(29-20)26-12-14-6-7-16(31-2)11-18(14)32-3/h4-7,10-11,15,30H,8-9,12-13H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexan-1-ol?
2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexan-1-ol has a molecular weight of 447.49 g/mol, XLogP of 3.86, 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]-5,5-difluorohexan-1-ol is sourced from PubChem (CID 122585107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).