N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methyl-1-pyrazol-1-ylcyclobutane-1-carboxamide

C25H31N9O3 — CID 144988826

About N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methyl-1-pyrazol-1-ylcyclobutane-1-carboxamide

N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methyl-1-pyrazol-1-ylcyclobutane-1-carboxamide (PubChem CID 144988826) has the molecular formula C25H31N9O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methyl-1-pyrazol-1-ylcyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methyl-1-pyrazol-1-ylcyclobutane-1-carboxamide
• PubChem CID: 144988826
• Molecular Formula: C25H31N9O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.25
• IUPAC Name: N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methyl-1-pyrazol-1-ylcyclobutane-1-carboxamide
• SMILES: CN(C(=O)C1(n2cccn2)CCC1)C1CC(Oc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1
• InChI: InChI=1S/C25H31N9O3/c1-32(22(35)25(4-2-5-25)34-7-3-6-29-34)18-12-19(13-18)37-21-14-20(17-15-27-23(26)28-16-17)30-24(31-21)33-8-10-36-11-9-33/h3,6-7,14-16,18-19H,2,4-5,8-13H2,1H3,(H2,26,27,28)
• InChIKey: ABJPAGRWCHNOAH-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 137.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methyl-1-pyrazol-1-ylcyclobutane-1-carboxamide?

The IUPAC name of N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methyl-1-pyrazol-1-ylcyclobutane-1-carboxamide (CID 144988826) is N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methyl-1-pyrazol-1-ylcyclobutane-1-carboxamide.

What is the SMILES notation for N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methyl-1-pyrazol-1-ylcyclobutane-1-carboxamide?

The canonical SMILES for N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methyl-1-pyrazol-1-ylcyclobutane-1-carboxamide is CN(C(=O)C1(n2cccn2)CCC1)C1CC(Oc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1.

What is the InChIKey of N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methyl-1-pyrazol-1-ylcyclobutane-1-carboxamide?

The InChIKey is ABJPAGRWCHNOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O3/c1-32(22(35)25(4-2-5-25)34-7-3-6-29-34)18-12-19(13-18)37-21-14-20(17-15-27-23(26)28-16-17)30-24(31-21)33-8-10-36-11-9-33/h3,6-7,14-16,18-19H,2,4-5,8-13H2,1H3,(H2,26,27,28).

What are the key properties of N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methyl-1-pyrazol-1-ylcyclobutane-1-carboxamide?

N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methyl-1-pyrazol-1-ylcyclobutane-1-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methyl-1-pyrazol-1-ylcyclobutane-1-carboxamide is sourced from PubChem (CID 144988826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).