tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate

C30H39ClN8O6 — CID 163289080

About tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate

tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate (PubChem CID 163289080) has the molecular formula C30H39ClN8O6 and a molecular weight of 643.15 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate
• PubChem CID: 163289080
• Molecular Formula: C30H39ClN8O6
• Molecular Weight: 643.15 g/mol
• Exact Mass: 642.27
• IUPAC Name: tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate
• SMILES: COc1cc(N2CCC(N(C)C)CC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2cc(NC(=O)OC(C)(C)C)ccc2OC)n1
• InChI: InChI=1S/C30H39ClN8O6/c1-30(2,3)45-29(40)33-18-8-9-25(43-6)21(14-18)34-27-20(31)17-32-28(36-27)35-22-15-24(39(41)42)23(16-26(22)44-7)38-12-10-19(11-13-38)37(4)5/h8-9,14-17,19H,10-13H2,1-7H3,(H,33,40)(H2,32,34,35,36)
• InChIKey: NWSJYWAKHGHDET-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 156.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.15
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate (CID 163289080) is tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate is COc1cc(N2CCC(N(C)C)CC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2cc(NC(=O)OC(C)(C)C)ccc2OC)n1.

What is the InChIKey of tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate?

The InChIKey is NWSJYWAKHGHDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN8O6/c1-30(2,3)45-29(40)33-18-8-9-25(43-6)21(14-18)34-27-20(31)17-32-28(36-27)35-22-15-24(39(41)42)23(16-26(22)44-7)38-12-10-19(11-13-38)37(4)5/h8-9,14-17,19H,10-13H2,1-7H3,(H,33,40)(H2,32,34,35,36).

What are the key properties of tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate?

tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate has a molecular weight of 643.15 g/mol, XLogP of 6.42, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 163289080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).