N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine

C53H62N16O3 — CID 161005798

About N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine

N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine (PubChem CID 161005798) has the molecular formula C53H62N16O3 and a molecular weight of 971.19 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine
• PubChem CID: 161005798
• Molecular Formula: C53H62N16O3
• Molecular Weight: 971.19 g/mol
• Exact Mass: 970.52
• IUPAC Name: N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCN(CC)CC1.CCN1CCN(c2cc(OC)c(Nc3cc(-c4ccc5c(cnn5C)c4)ncn3)cc2N)CC1
• InChI: InChI=1S/C28H32N8O2.C25H30N8O/c1-5-28(37)33-22-14-23(26(38-4)16-25(22)36-11-9-35(6-2)10-12-36)32-27-15-21(29-18-30-27)19-7-8-24-20(13-19)17-31-34(24)3;1-4-32-7-9-33(10-8-32)23-14-24(34-3)21(12-19(23)26)30-25-13-20(27-16-28-25)17-5-6-22-18(11-17)15-29-31(22)2/h5,7-8,13-18H,1,6,9-12H2,2-4H3,(H,33,37)(H,29,30,32);5-6,11-16H,4,7-10,26H2,1-3H3,(H,27,28,30)
• InChIKey: TWMFYFBLGHMHGT-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 197.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.19
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine?

The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine (CID 161005798) is N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine.

What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine?

The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCN(CC)CC1.CCN1CCN(c2cc(OC)c(Nc3cc(-c4ccc5c(cnn5C)c4)ncn3)cc2N)CC1.

What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine?

The InChIKey is TWMFYFBLGHMHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2.C25H30N8O/c1-5-28(37)33-22-14-23(26(38-4)16-25(22)36-11-9-35(6-2)10-12-36)32-27-15-21(29-18-30-27)19-7-8-24-20(13-19)17-31-34(24)3;1-4-32-7-9-33(10-8-32)23-14-24(34-3)21(12-19(23)26)30-25-13-20(27-16-28-25)17-5-6-22-18(11-17)15-29-31(22)2/h5,7-8,13-18H,1,6,9-12H2,2-4H3,(H,33,37)(H,29,30,32);5-6,11-16H,4,7-10,26H2,1-3H3,(H,27,28,30).

What are the key properties of N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine?

N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine has a molecular weight of 971.19 g/mol, XLogP of 7.56, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine is sourced from PubChem (CID 161005798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).