methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate

C24H30FN5O4 — CID 122585019

IUPACmethyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate
SMILESCCCCC(C)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)cnc12)C(=O)OC
InChIInChI=1S/C24H30FN5O4/c1-6-7-10-24(2,22(31)34-5)30-21-20-18(11-16(25)14-26-20)28-23(29-21)27-13-15-8-9-17(32-3)12-19(15)33-4/h8-9,11-12,14H,6-7,10,13H2,1-5H3,(H2,27,28,29,30)
InChIKeyAGROGZHXNCCTBY-UHFFFAOYSA-N
MW471.53 g/mol
LogP4.33
Rot. Bonds11

About methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate

methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate (PubChem CID 122585019) has the molecular formula C24H30FN5O4 and a molecular weight of 471.53 g/mol. Its IUPAC name is methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate
PubChem CID122585019
Molecular FormulaC24H30FN5O4
Molecular Weight471.53 g/mol
Exact Mass471.23
IUPAC Namemethyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate
SMILESCCCCC(C)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)cnc12)C(=O)OC
InChIInChI=1S/C24H30FN5O4/c1-6-7-10-24(2,22(31)34-5)30-21-20-18(11-16(25)14-26-20)28-23(29-21)27-13-15-8-9-17(32-3)12-19(15)33-4/h8-9,11-12,14H,6-7,10,13H2,1-5H3,(H2,27,28,29,30)
InChIKeyAGROGZHXNCCTBY-UHFFFAOYSA-N
XLogP4.33
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate?
The IUPAC name of methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate (CID 122585019) is methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate.
What is the SMILES notation for methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate?
The canonical SMILES for methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate is CCCCC(C)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)cnc12)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate?
The InChIKey is AGROGZHXNCCTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O4/c1-6-7-10-24(2,22(31)34-5)30-21-20-18(11-16(25)14-26-20)28-23(29-21)27-13-15-8-9-17(32-3)12-19(15)33-4/h8-9,11-12,14H,6-7,10,13H2,1-5H3,(H2,27,28,29,30).
What are the key properties of methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate?
methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate has a molecular weight of 471.53 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexanoate is sourced from PubChem (CID 122585019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).