4-tert-butyl-6-[[(1S,4R)-4-[[6-imino-1-(1-methylcyclobutanecarboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-2-carboxamide

C37H49N9O4 — CID 139351422

About 4-tert-butyl-6-[[(1S,4R)-4-[[6-imino-1-(1-methylcyclobutanecarboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-2-carboxamide

4-tert-butyl-6-[[(1S,4R)-4-[[6-imino-1-(1-methylcyclobutanecarboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-2-carboxamide (PubChem CID 139351422) has the molecular formula C37H49N9O4 and a molecular weight of 683.86 g/mol. Its IUPAC name is 4-tert-butyl-6-[[(1S,4R)-4-[[6-imino-1-(1-methylcyclobutanecarboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-tert-butyl-6-[[(1S,4R)-4-[[6-imino-1-(1-methylcyclobutanecarboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-2-carboxamide
• PubChem CID: 139351422
• Molecular Formula: C37H49N9O4
• Molecular Weight: 683.86 g/mol
• Exact Mass: 683.39
• IUPAC Name: 4-tert-butyl-6-[[(1S,4R)-4-[[6-imino-1-(1-methylcyclobutanecarboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-2-carboxamide
• SMILES: [H]/N=C(/n1cc(O[C@@H]2CC[C@H](NC(=O)Nc3cc(C(C)(C)C)nc(C(=O)NCCN4CCOCC4)n3)c3ccccc32)cc/c1=N\[H])C1(C)CCC1
• InChI: InChI=1S/C37H49N9O4/c1-36(2,3)29-22-31(43-32(42-29)33(47)40-16-17-45-18-20-49-21-19-45)44-35(48)41-27-11-12-28(26-9-6-5-8-25(26)27)50-24-10-13-30(38)46(23-24)34(39)37(4)14-7-15-37/h5-6,8-10,13,22-23,27-28,38-39H,7,11-12,14-21H2,1-4H3,(H,40,47)(H2,41,42,43,44,48)/b38-30+,39-34+/t27-,28+/m0/s1
• InChIKey: CPIPSIPKVCZDSY-FMWZKCNRSA-N
• XLogP: 4.91
• TPSA: 170.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.86
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-[[(1S,4R)-4-[[6-imino-1-(1-methylcyclobutanecarboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-2-carboxamide?

The IUPAC name of 4-tert-butyl-6-[[(1S,4R)-4-[[6-imino-1-(1-methylcyclobutanecarboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-2-carboxamide (CID 139351422) is 4-tert-butyl-6-[[(1S,4R)-4-[[6-imino-1-(1-methylcyclobutanecarboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-2-carboxamide.

What is the SMILES notation for 4-tert-butyl-6-[[(1S,4R)-4-[[6-imino-1-(1-methylcyclobutanecarboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-2-carboxamide?

The canonical SMILES for 4-tert-butyl-6-[[(1S,4R)-4-[[6-imino-1-(1-methylcyclobutanecarboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-2-carboxamide is [H]/N=C(/n1cc(O[C@@H]2CC[C@H](NC(=O)Nc3cc(C(C)(C)C)nc(C(=O)NCCN4CCOCC4)n3)c3ccccc32)cc/c1=N\[H])C1(C)CCC1.

What is the InChIKey of 4-tert-butyl-6-[[(1S,4R)-4-[[6-imino-1-(1-methylcyclobutanecarboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-2-carboxamide?

The InChIKey is CPIPSIPKVCZDSY-FMWZKCNRSA-N. The full InChI is InChI=1S/C37H49N9O4/c1-36(2,3)29-22-31(43-32(42-29)33(47)40-16-17-45-18-20-49-21-19-45)44-35(48)41-27-11-12-28(26-9-6-5-8-25(26)27)50-24-10-13-30(38)46(23-24)34(39)37(4)14-7-15-37/h5-6,8-10,13,22-23,27-28,38-39H,7,11-12,14-21H2,1-4H3,(H,40,47)(H2,41,42,43,44,48)/b38-30+,39-34+/t27-,28+/m0/s1.

What are the key properties of 4-tert-butyl-6-[[(1S,4R)-4-[[6-imino-1-(1-methylcyclobutanecarboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-2-carboxamide?

4-tert-butyl-6-[[(1S,4R)-4-[[6-imino-1-(1-methylcyclobutanecarboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-2-carboxamide has a molecular weight of 683.86 g/mol, XLogP of 4.91, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-6-[[(1S,4R)-4-[[6-imino-1-(1-methylcyclobutanecarboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 139351422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).