3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide

C25H31N7O3 — CID 67052009

IUPAC3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide
SMILESCc1ccc(-c2nc(NC(=O)CN3CCN(C(C(N)=O)C(C)C)CC3)cc(-c3ccccn3)n2)o1
InChIInChI=1S/C25H31N7O3/c1-16(2)23(24(26)34)32-12-10-31(11-13-32)15-22(33)29-21-14-19(18-6-4-5-9-27-18)28-25(30-21)20-8-7-17(3)35-20/h4-9,14,16,23H,10-13,15H2,1-3H3,(H2,26,34)(H,28,29,30,33)
InChIKeyMBAHIIVNCPKXIA-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.17
Rot. Bonds8

About 3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide

3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide (PubChem CID 67052009) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide.

Molecular Properties

Compound Name3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide
PubChem CID67052009
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide
SMILESCc1ccc(-c2nc(NC(=O)CN3CCN(C(C(N)=O)C(C)C)CC3)cc(-c3ccccn3)n2)o1
InChIInChI=1S/C25H31N7O3/c1-16(2)23(24(26)34)32-12-10-31(11-13-32)15-22(33)29-21-14-19(18-6-4-5-9-27-18)28-25(30-21)20-8-7-17(3)35-20/h4-9,14,16,23H,10-13,15H2,1-3H3,(H2,26,34)(H,28,29,30,33)
InChIKeyMBAHIIVNCPKXIA-UHFFFAOYSA-N
XLogP2.17
TPSA130.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide?
The IUPAC name of 3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide (CID 67052009) is 3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide.
What is the SMILES notation for 3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide?
The canonical SMILES for 3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide is Cc1ccc(-c2nc(NC(=O)CN3CCN(C(C(N)=O)C(C)C)CC3)cc(-c3ccccn3)n2)o1.
What is the InChIKey of 3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide?
The InChIKey is MBAHIIVNCPKXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-16(2)23(24(26)34)32-12-10-31(11-13-32)15-22(33)29-21-14-19(18-6-4-5-9-27-18)28-25(30-21)20-8-7-17(3)35-20/h4-9,14,16,23H,10-13,15H2,1-3H3,(H2,26,34)(H,28,29,30,33).
What are the key properties of 3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide?
3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide has a molecular weight of 477.57 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[2-[[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]butanamide is sourced from PubChem (CID 67052009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).