N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C30H31ClN7O3+ — CID 130472884

About N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 130472884) has the molecular formula C30H31ClN7O3+ and a molecular weight of 573.08 g/mol. Its IUPAC name is N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 130472884
• Molecular Formula: C30H31ClN7O3+
• Molecular Weight: 573.08 g/mol
• Exact Mass: 572.22
• IUPAC Name: N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc4ccccc4c3)n2)ccc1OC[N+]1(C(C)=O)CCNCC1
• InChI: InChI=1S/C30H30ClN7O3/c1-3-28(40)36-26-17-24(10-11-27(26)41-19-38(20(2)39)14-12-32-13-15-38)35-30-33-18-25(31)29(37-30)34-23-9-8-21-6-4-5-7-22(21)16-23/h3-11,16-18,32H,1,12-15,19H2,2H3,(H2-,33,34,35,36,37,40)/p+1
• InChIKey: GVBIHHGTQJMDSD-UHFFFAOYSA-O
• XLogP: 5.20
• TPSA: 117.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.08
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 130472884) is N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc4ccccc4c3)n2)ccc1OC[N+]1(C(C)=O)CCNCC1.

What is the InChIKey of N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is GVBIHHGTQJMDSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H30ClN7O3/c1-3-28(40)36-26-17-24(10-11-27(26)41-19-38(20(2)39)14-12-32-13-15-38)35-30-33-18-25(31)29(37-30)34-23-9-8-21-6-4-5-7-22(21)16-23/h3-11,16-18,32H,1,12-15,19H2,2H3,(H2-,33,34,35,36,37,40)/p+1.

What are the key properties of N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 573.08 g/mol, XLogP of 5.20, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 130472884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).