N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide

C25H29N7O2S — CID 167685380

About N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide

N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide (PubChem CID 167685380) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide
• PubChem CID: 167685380
• Molecular Formula: C25H29N7O2S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.21
• IUPAC Name: N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide
• SMILES: C/N=C/C(=CN)Nc1nccc(-c2ccc3c(c2)OCCC3NC(=O)c2cnc(C(C)(C)C)s2)n1
• InChI: InChI=1S/C25H29N7O2S/c1-25(2,3)23-29-14-21(35-23)22(33)31-19-8-10-34-20-11-15(5-6-17(19)20)18-7-9-28-24(32-18)30-16(12-26)13-27-4/h5-7,9,11-14,19H,8,10,26H2,1-4H3,(H,31,33)(H,28,30,32)/b16-12?,27-13+
• InChIKey: KLMCWUXRLQJBSH-YKZRQKPESA-N
• XLogP: 4.06
• TPSA: 127.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide (CID 167685380) is N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide is C/N=C/C(=CN)Nc1nccc(-c2ccc3c(c2)OCCC3NC(=O)c2cnc(C(C)(C)C)s2)n1.

What is the InChIKey of N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide?

The InChIKey is KLMCWUXRLQJBSH-YKZRQKPESA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-25(2,3)23-29-14-21(35-23)22(33)31-19-8-10-34-20-11-15(5-6-17(19)20)18-7-9-28-24(32-18)30-16(12-26)13-27-4/h5-7,9,11-14,19H,8,10,26H2,1-4H3,(H,31,33)(H,28,30,32)/b16-12?,27-13+.

What are the key properties of N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide?

N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 167685380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).