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

C23H29F2N5O3 — CID 122585125

IUPAC(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1-difluoroheptan-2-ol
SMILESCCCC[C@@H](Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)C(O)C(F)F
InChIInChI=1S/C23H29F2N5O3/c1-4-5-7-17(20(31)21(24)25)28-22-19-16(8-6-11-26-19)29-23(30-22)27-13-14-9-10-15(32-2)12-18(14)33-3/h6,8-12,17,20-21,31H,4-5,7,13H2,1-3H3,(H2,27,28,29,30)/t17-,20?/m1/s1
InChIKeyRWFKXOXTBPUCML-DIAVIDTQSA-N
MW461.51 g/mol
LogP4.25
Rot. Bonds12

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

(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1-difluoroheptan-2-ol (PubChem CID 122585125) has the molecular formula C23H29F2N5O3 and a molecular weight of 461.51 g/mol. Its IUPAC name is (3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1-difluoroheptan-2-ol.

Molecular Properties

Compound Name(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1-difluoroheptan-2-ol
PubChem CID122585125
Molecular FormulaC23H29F2N5O3
Molecular Weight461.51 g/mol
Exact Mass461.22
IUPAC Name(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1-difluoroheptan-2-ol
SMILESCCCC[C@@H](Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)C(O)C(F)F
InChIInChI=1S/C23H29F2N5O3/c1-4-5-7-17(20(31)21(24)25)28-22-19-16(8-6-11-26-19)29-23(30-22)27-13-14-9-10-15(32-2)12-18(14)33-3/h6,8-12,17,20-21,31H,4-5,7,13H2,1-3H3,(H2,27,28,29,30)/t17-,20?/m1/s1
InChIKeyRWFKXOXTBPUCML-DIAVIDTQSA-N
XLogP4.25
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1-difluoroheptan-2-ol?
The IUPAC name of (3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1-difluoroheptan-2-ol (CID 122585125) is (3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1-difluoroheptan-2-ol.
What is the SMILES notation for (3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1-difluoroheptan-2-ol?
The canonical SMILES for (3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1-difluoroheptan-2-ol is CCCC[C@@H](Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)C(O)C(F)F.
What is the InChIKey of (3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1-difluoroheptan-2-ol?
The InChIKey is RWFKXOXTBPUCML-DIAVIDTQSA-N. The full InChI is InChI=1S/C23H29F2N5O3/c1-4-5-7-17(20(31)21(24)25)28-22-19-16(8-6-11-26-19)29-23(30-22)27-13-14-9-10-15(32-2)12-18(14)33-3/h6,8-12,17,20-21,31H,4-5,7,13H2,1-3H3,(H2,27,28,29,30)/t17-,20?/m1/s1.
What are the key properties of (3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1-difluoroheptan-2-ol?
(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1-difluoroheptan-2-ol has a molecular weight of 461.51 g/mol, XLogP of 4.25, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1-difluoroheptan-2-ol is sourced from PubChem (CID 122585125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).