1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea

C22H31N9O2 — CID 66591456

About 1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea

1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea (PubChem CID 66591456) has the molecular formula C22H31N9O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea
• PubChem CID: 66591456
• Molecular Formula: C22H31N9O2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.26
• IUPAC Name: 1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea
• SMILES: CNC(=O)NC(C)CNc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2cnc(N)c(OC)c2)n1
• InChI: InChI=1S/C22H31N9O2/c1-12(28-21(32)24-5)10-27-20-25-8-7-14(29-20)17-16(30-19(31-17)22(2,3)4)13-9-15(33-6)18(23)26-11-13/h7-9,11-12H,10H2,1-6H3,(H2,23,26)(H,30,31)(H2,24,28,32)(H,25,27,29)
• InChIKey: HLYGJCBDTHQIHH-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 155.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea?

The IUPAC name of 1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea (CID 66591456) is 1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea.

What is the SMILES notation for 1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea?

The canonical SMILES for 1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea is CNC(=O)NC(C)CNc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2cnc(N)c(OC)c2)n1.

What is the InChIKey of 1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea?

The InChIKey is HLYGJCBDTHQIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9O2/c1-12(28-21(32)24-5)10-27-20-25-8-7-14(29-20)17-16(30-19(31-17)22(2,3)4)13-9-15(33-6)18(23)26-11-13/h7-9,11-12H,10H2,1-6H3,(H2,23,26)(H,30,31)(H2,24,28,32)(H,25,27,29).

What are the key properties of 1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea?

1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea has a molecular weight of 453.55 g/mol, XLogP of 2.55, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea is sourced from PubChem (CID 66591456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).