(5-methyl-1,2-oxazol-3-yl)methyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate

C26H31N9O3 — CID 70654539

About (5-methyl-1,2-oxazol-3-yl)methyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate

(5-methyl-1,2-oxazol-3-yl)methyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (PubChem CID 70654539) has the molecular formula C26H31N9O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: (5-methyl-1,2-oxazol-3-yl)methyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
• PubChem CID: 70654539
• Molecular Formula: C26H31N9O3
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.25
• IUPAC Name: (5-methyl-1,2-oxazol-3-yl)methyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
• SMILES: Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cc(C)on4)cc3)[nH]n2)cc(N2CCN(C)CC2)n1
• InChI: InChI=1S/C26H31N9O3/c1-17-12-21(33-38-17)16-37-26(36)27-15-19-4-6-20(7-5-19)22-13-24(32-31-22)30-23-14-25(29-18(2)28-23)35-10-8-34(3)9-11-35/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,27,36)(H2,28,29,30,31,32)
• InChIKey: YNZOLBKDNBDZEC-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 137.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?

The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (CID 70654539) is (5-methyl-1,2-oxazol-3-yl)methyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.

What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?

The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cc(C)on4)cc3)[nH]n2)cc(N2CCN(C)CC2)n1.

What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?

The InChIKey is YNZOLBKDNBDZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O3/c1-17-12-21(33-38-17)16-37-26(36)27-15-19-4-6-20(7-5-19)22-13-24(32-31-22)30-23-14-25(29-18(2)28-23)35-10-8-34(3)9-11-35/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,27,36)(H2,28,29,30,31,32).

What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?

(5-methyl-1,2-oxazol-3-yl)methyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 517.59 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-1,2-oxazol-3-yl)methyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70654539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).