N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C28H38ClFN6O3 — CID 159813072

About N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 159813072) has the molecular formula C28H38ClFN6O3 and a molecular weight of 561.10 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 159813072
• Molecular Formula: C28H38ClFN6O3
• Molecular Weight: 561.10 g/mol
• Exact Mass: 560.27
• IUPAC Name: N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(OCC3(CCCF)CC3)n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C28H38ClFN6O3/c1-5-25(37)32-21-15-22(24(38-4)16-23(21)36-13-7-19(8-14-36)35(2)3)33-27-31-17-20(29)26(34-27)39-18-28(10-11-28)9-6-12-30/h5,15-17,19H,1,6-14,18H2,2-4H3,(H,32,37)(H,31,33,34)
• InChIKey: UIXHTPSWPVVVFZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.10
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 159813072) is N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(OCC3(CCCF)CC3)n2)c(OC)cc1N1CCC(N(C)C)CC1.

What is the InChIKey of N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is UIXHTPSWPVVVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClFN6O3/c1-5-25(37)32-21-15-22(24(38-4)16-23(21)36-13-7-19(8-14-36)35(2)3)33-27-31-17-20(29)26(34-27)39-18-28(10-11-28)9-6-12-30/h5,15-17,19H,1,6-14,18H2,2-4H3,(H,32,37)(H,31,33,34).

What are the key properties of N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 561.10 g/mol, XLogP of 5.45, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 159813072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).