N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide

C30H35N7O4 — CID 86343207

About N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide

N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 86343207) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 86343207
• Molecular Formula: C30H35N7O4
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.28
• IUPAC Name: N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: Cc1ccc(CN(CCO)CCO)cc1NC(=O)c1ccc(Nc2nc3c(c(-c4cnn(C)c4)n2)CCCO3)cc1
• InChI: InChI=1S/C30H35N7O4/c1-20-5-6-21(18-37(11-13-38)12-14-39)16-26(20)33-28(40)22-7-9-24(10-8-22)32-30-34-27(23-17-31-36(2)19-23)25-4-3-15-41-29(25)35-30/h5-10,16-17,19,38-39H,3-4,11-15,18H2,1-2H3,(H,33,40)(H,32,34,35)
• InChIKey: POPOSIZMTMRZRT-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 137.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 86343207) is N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN(CCO)CCO)cc1NC(=O)c1ccc(Nc2nc3c(c(-c4cnn(C)c4)n2)CCCO3)cc1.

What is the InChIKey of N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is POPOSIZMTMRZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-20-5-6-21(18-37(11-13-38)12-14-39)16-26(20)33-28(40)22-7-9-24(10-8-22)32-30-34-27(23-17-31-36(2)19-23)25-4-3-15-41-29(25)35-30/h5-10,16-17,19,38-39H,3-4,11-15,18H2,1-2H3,(H,33,40)(H,32,34,35).

What are the key properties of N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide?

N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 557.66 g/mol, XLogP of 3.29, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 86343207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).