N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C51H58N14O3 — CID 123303315

About N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 123303315) has the molecular formula C51H58N14O3 and a molecular weight of 915.12 g/mol. Its IUPAC name is N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• PubChem CID: 123303315
• Molecular Formula: C51H58N14O3
• Molecular Weight: 915.12 g/mol
• Exact Mass: 914.48
• IUPAC Name: N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(CNc2cc(Nc3ccc(N4CCN(CCN5CCN(c6ccc(Nc7cc(NCc8cccc(NC(=O)C=C)c8)ncn7)c(OC)c6)CC5)CC4)cc3)ncn2)c1
• InChI: InChI=1S/C51H58N14O3/c1-4-50(66)59-40-10-6-8-37(28-40)33-52-46-31-48(56-35-54-46)58-39-12-14-42(15-13-39)64-24-20-62(21-25-64)18-19-63-22-26-65(27-23-63)43-16-17-44(45(30-43)68-3)61-49-32-47(55-36-57-49)53-34-38-9-7-11-41(29-38)60-51(67)5-2/h4-17,28-32,35-36H,1-2,18-27,33-34H2,3H3,(H,59,66)(H,60,67)(H2,52,54,56,58)(H2,53,55,57,61)
• InChIKey: WFUBNFBPQLBTHN-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 180.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	915.12
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 123303315) is N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2cc(Nc3ccc(N4CCN(CCN5CCN(c6ccc(Nc7cc(NCc8cccc(NC(=O)C=C)c8)ncn7)c(OC)c6)CC5)CC4)cc3)ncn2)c1.

What is the InChIKey of N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The InChIKey is WFUBNFBPQLBTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58N14O3/c1-4-50(66)59-40-10-6-8-37(28-40)33-52-46-31-48(56-35-54-46)58-39-12-14-42(15-13-39)64-24-20-62(21-25-64)18-19-63-22-26-65(27-23-63)43-16-17-44(45(30-43)68-3)61-49-32-47(55-36-57-49)53-34-38-9-7-11-41(29-38)60-51(67)5-2/h4-17,28-32,35-36H,1-2,18-27,33-34H2,3H3,(H,59,66)(H,60,67)(H2,52,54,56,58)(H2,53,55,57,61).

What are the key properties of N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 915.12 g/mol, XLogP of 7.18, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 123303315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).