4-[1-[[6-[3-methanimidoyl-2-methyl-4-(oxetan-3-ylamino)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide

C27H32N6O3 — CID 144832141

About 4-[1-[[6-[3-methanimidoyl-2-methyl-4-(oxetan-3-ylamino)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide

4-[1-[[6-[3-methanimidoyl-2-methyl-4-(oxetan-3-ylamino)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide (PubChem CID 144832141) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 4-[1-[[6-[3-methanimidoyl-2-methyl-4-(oxetan-3-ylamino)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[[6-[3-methanimidoyl-2-methyl-4-(oxetan-3-ylamino)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
• PubChem CID: 144832141
• Molecular Formula: C27H32N6O3
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.25
• IUPAC Name: 4-[1-[[6-[3-methanimidoyl-2-methyl-4-(oxetan-3-ylamino)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
• SMILES: [H]/N=C/c1c(NC2COC2)ccc(-c2cc(NCC(C)c3ccc(C(=O)NC)cc3OC)ncn2)c1C
• InChI: InChI=1S/C27H32N6O3/c1-16(20-6-5-18(27(34)29-3)9-25(20)35-4)12-30-26-10-24(31-15-32-26)21-7-8-23(22(11-28)17(21)2)33-19-13-36-14-19/h5-11,15-16,19,28,33H,12-14H2,1-4H3,(H,29,34)(H,30,31,32)/b28-11+
• InChIKey: DQGCUITYEATZAK-IPBVOBEMSA-N
• XLogP: 3.84
• TPSA: 121.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-[3-methanimidoyl-2-methyl-4-(oxetan-3-ylamino)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[1-[[6-[3-methanimidoyl-2-methyl-4-(oxetan-3-ylamino)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide (CID 144832141) is 4-[1-[[6-[3-methanimidoyl-2-methyl-4-(oxetan-3-ylamino)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[1-[[6-[3-methanimidoyl-2-methyl-4-(oxetan-3-ylamino)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[1-[[6-[3-methanimidoyl-2-methyl-4-(oxetan-3-ylamino)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide is [H]/N=C/c1c(NC2COC2)ccc(-c2cc(NCC(C)c3ccc(C(=O)NC)cc3OC)ncn2)c1C.

What is the InChIKey of 4-[1-[[6-[3-methanimidoyl-2-methyl-4-(oxetan-3-ylamino)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide?

The InChIKey is DQGCUITYEATZAK-IPBVOBEMSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-16(20-6-5-18(27(34)29-3)9-25(20)35-4)12-30-26-10-24(31-15-32-26)21-7-8-23(22(11-28)17(21)2)33-19-13-36-14-19/h5-11,15-16,19,28,33H,12-14H2,1-4H3,(H,29,34)(H,30,31,32)/b28-11+.

What are the key properties of 4-[1-[[6-[3-methanimidoyl-2-methyl-4-(oxetan-3-ylamino)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide?

4-[1-[[6-[3-methanimidoyl-2-methyl-4-(oxetan-3-ylamino)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide has a molecular weight of 488.59 g/mol, XLogP of 3.84, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[6-[3-methanimidoyl-2-methyl-4-(oxetan-3-ylamino)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 144832141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).