methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate

C21H21ClFN5O2 — CID 67626642

IUPACmethyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
InChIInChI=1S/C21H21ClFN5O2/c1-30-21(29)12-2-4-13(5-3-12)27-19-9-15-18(10-24-19)25-11-26-20(15)28-14-6-7-17(23)16(22)8-14/h6-13H,2-5H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyDSZZTUCELRFDKM-UHFFFAOYSA-N
MW429.88 g/mol
LogP4.70
Rot. Bonds5

About methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate

methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate (PubChem CID 67626642) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate
PubChem CID67626642
Molecular FormulaC21H21ClFN5O2
Molecular Weight429.88 g/mol
Exact Mass429.14
IUPAC Namemethyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
InChIInChI=1S/C21H21ClFN5O2/c1-30-21(29)12-2-4-13(5-3-12)27-19-9-15-18(10-24-19)25-11-26-20(15)28-14-6-7-17(23)16(22)8-14/h6-13H,2-5H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyDSZZTUCELRFDKM-UHFFFAOYSA-N
XLogP4.70
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate (CID 67626642) is methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1.
What is the InChIKey of methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is DSZZTUCELRFDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c1-30-21(29)12-2-4-13(5-3-12)27-19-9-15-18(10-24-19)25-11-26-20(15)28-14-6-7-17(23)16(22)8-14/h6-13H,2-5H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate?
methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 429.88 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67626642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).