8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine

C22H19F3N4O — CID 151877230

IUPAC8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(C3=CCC(F)(F)CC3)c3ncncc13)CCO2
InChIInChI=1S/C22H19F3N4O/c23-18-1-2-19-14(5-8-30-19)16(18)11-28-21-17-9-26-12-29-20(17)15(10-27-21)13-3-6-22(24,25)7-4-13/h1-3,9-10,12H,4-8,11H2,(H,27,28)
InChIKeySNXXLRJFLJBNFW-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.91
Rot. Bonds4

About 8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine

8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine (PubChem CID 151877230) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine
PubChem CID151877230
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(C3=CCC(F)(F)CC3)c3ncncc13)CCO2
InChIInChI=1S/C22H19F3N4O/c23-18-1-2-19-14(5-8-30-19)16(18)11-28-21-17-9-26-12-29-20(17)15(10-27-21)13-3-6-22(24,25)7-4-13/h1-3,9-10,12H,4-8,11H2,(H,27,28)
InChIKeySNXXLRJFLJBNFW-UHFFFAOYSA-N
XLogP4.91
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine with MolForge

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Related Compounds

5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine
CID 155235306
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine
CID 155239994
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-4-pyridinyl)pyrido[3,4-d]pyridazin-5-amine
CID 155239849
8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one
CID 155240004
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methyl-1,6-naphthyridin-5-amine
CID 164949551
5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide
CID 155235325
4-[1,3-bis(methylamino)pyrazol-5-yl]-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine
CID 164606284
5-[2-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-2,7-naphthyridin-3-one
CID 155235207
4-[2-[2-(dimethylamino)ethyl]pyrazol-3-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-6-methoxy-2,7-naphthyridin-1-amine
CID 155235118
methyl N'-[5-(2,5-dimethylpyrazol-3-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-4-pyridinyl]-N-methylidenecarbamimidate
CID 167151922
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121432929
8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121432908

Frequently Asked Questions

What is the IUPAC name of 8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine?
The IUPAC name of 8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine (CID 151877230) is 8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine.
What is the SMILES notation for 8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine?
The canonical SMILES for 8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine is Fc1ccc2c(c1CNc1ncc(C3=CCC(F)(F)CC3)c3ncncc13)CCO2.
What is the InChIKey of 8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine?
The InChIKey is SNXXLRJFLJBNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c23-18-1-2-19-14(5-8-30-19)16(18)11-28-21-17-9-26-12-29-20(17)15(10-27-21)13-3-6-22(24,25)7-4-13/h1-3,9-10,12H,4-8,11H2,(H,27,28).
What are the key properties of 8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine?
8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine has a molecular weight of 412.42 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-difluorocyclohexen-1-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[4,3-d]pyrimidin-5-amine is sourced from PubChem (CID 151877230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).