tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C22H27F2N5O2 — CID 169130267

IUPACtert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCn1ccc(-c2nc(C3=CCC(F)(F)CC3)nc3c2CCN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C22H27F2N5O2/c1-21(2,3)31-20(30)29-12-7-15-17(13-29)25-19(14-5-9-22(23,24)10-6-14)26-18(15)16-8-11-28(4)27-16/h5,8,11H,6-7,9-10,12-13H2,1-4H3
InChIKeyOOKHQMSSZNKLCA-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.37
Rot. Bonds2

About tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 169130267) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID169130267
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Nametert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCn1ccc(-c2nc(C3=CCC(F)(F)CC3)nc3c2CCN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C22H27F2N5O2/c1-21(2,3)31-20(30)29-12-7-15-17(13-29)25-19(14-5-9-22(23,24)10-6-14)26-18(15)16-8-11-28(4)27-16/h5,8,11H,6-7,9-10,12-13H2,1-4H3
InChIKeyOOKHQMSSZNKLCA-UHFFFAOYSA-N
XLogP4.37
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130186
tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 169130195
tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene
CID 169130118
tert-butyl 4-(1-methylpyrazol-4-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130293
tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130287
tert-butyl 10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 155117362
tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239147
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
tert-butyl 2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969594
tert-butyl 4-(1-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 145108987
tert-butyl 4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599668
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 169130267) is tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cn1ccc(-c2nc(C3=CCC(F)(F)CC3)nc3c2CCN(C(=O)OC(C)(C)C)C3)n1.
What is the InChIKey of tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is OOKHQMSSZNKLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O2/c1-21(2,3)31-20(30)29-12-7-15-17(13-29)25-19(14-5-9-22(23,24)10-6-14)26-18(15)16-8-11-28(4)27-16/h5,8,11H,6-7,9-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 169130267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).