[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid

C32H41FN6O5 — CID 154456484

About [4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid

[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 154456484) has the molecular formula C32H41FN6O5 and a molecular weight of 608.72 g/mol. Its IUPAC name is [4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 154456484
• Molecular Formula: C32H41FN6O5
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.31
• IUPAC Name: [4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid
• SMILES: CCC(C)NC(=O)CCc1ccc(N(C(=O)O)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c(OC)c1
• InChI: InChI=1S/C32H41FN6O5/c1-5-21(2)35-30(40)13-9-22-8-11-26(28(17-22)43-4)39(32(41)42)29-14-15-34-31(37-29)36-24-10-12-27(25(33)18-24)44-20-23-7-6-16-38(3)19-23/h8,10-12,14-15,17-18,21,23H,5-7,9,13,16,19-20H2,1-4H3,(H,35,40)(H,41,42)(H,34,36,37)
• InChIKey: UZKFNUFAEOIKFG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 129.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of [4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid (CID 154456484) is [4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for [4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for [4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid is CCC(C)NC(=O)CCc1ccc(N(C(=O)O)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c(OC)c1.

What is the InChIKey of [4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid?

The InChIKey is UZKFNUFAEOIKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O5/c1-5-21(2)35-30(40)13-9-22-8-11-26(28(17-22)43-4)39(32(41)42)29-14-15-34-31(37-29)36-24-10-12-27(25(33)18-24)44-20-23-7-6-16-38(3)19-23/h8,10-12,14-15,17-18,21,23H,5-7,9,13,16,19-20H2,1-4H3,(H,35,40)(H,41,42)(H,34,36,37).

What are the key properties of [4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid?

[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 608.72 g/mol, XLogP of 5.75, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 154456484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).