1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

About 1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 69023594) has the molecular formula C29H31F2N7O4 and a molecular weight of 579.61 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name	1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID	69023594
Molecular Formula	C29H31F2N7O4
Molecular Weight	579.61 g/mol
Exact Mass	579.24
IUPAC Name	1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILES	CN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3F)ncn2)CC1
InChI	InChI=1S/C29H31F2N7O4/c1-36-13-9-19(10-14-36)37(2)28(41)35-24-16-25(34-17-33-24)42-23-8-7-21(15-22(23)31)38(20-5-3-18(30)4-6-20)27(40)29(11-12-29)26(32)39/h3-8,15-17,19H,9-14H2,1-2H3,(H2,32,39)(H,33,34,35,41)
InChIKey	KVMAMSYVDPDKJC-UHFFFAOYSA-N
XLogP	4.04
TPSA	133.99 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 69023594) is 1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3F)ncn2)CC1.

What is the InChIKey of 1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is KVMAMSYVDPDKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O4/c1-36-13-9-19(10-14-36)37(2)28(41)35-24-16-25(34-17-33-24)42-23-8-7-21(15-22(23)31)38(20-5-3-18(30)4-6-20)27(40)29(11-12-29)26(32)39/h3-8,15-17,19H,9-14H2,1-2H3,(H2,32,39)(H,33,34,35,41).

What are the key properties of 1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 579.61 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 69023594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).