3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide

C31H34ClFN6O3 — CID 167623118

IUPAC3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide

SMILESC/C=C/C(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(F)c(C4C=C(O)Cc5ccccc54)c(Cl)cc23)CC1

InChIInChI=1S/C31H34ClFN6O3/c1-4-7-26(42)38-12-14-39(15-13-38)30-23-18-24(32)27(22-17-20(40)16-19-8-5-6-9-21(19)22)28(33)29(23)35-31(36-30)34-11-10-25(41)37(2)3/h4-9,17-18,22,40H,10-16H2,1-3H3,(H,34,35,36)/b7-4+

InChIKeyMFLIHZYPLMNJKL-QPJJXVBHSA-N

MW593.10 g/mol

LogP4.67

Rot. Bonds7

About 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide

3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide (PubChem CID 167623118) has the molecular formula C31H34ClFN6O3 and a molecular weight of 593.10 g/mol. Its IUPAC name is 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name	3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
PubChem CID	167623118
Molecular Formula	C31H34ClFN6O3
Molecular Weight	593.10 g/mol
Exact Mass	592.24
IUPAC Name	3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
SMILES	C/C=C/C(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(F)c(C4C=C(O)Cc5ccccc54)c(Cl)cc23)CC1
InChI	InChI=1S/C31H34ClFN6O3/c1-4-7-26(42)38-12-14-39(15-13-38)30-23-18-24(32)27(22-17-20(40)16-19-8-5-6-9-21(19)22)28(33)29(23)35-31(36-30)34-11-10-25(41)37(2)3/h4-9,17-18,22,40H,10-16H2,1-3H3,(H,34,35,36)/b7-4+
InChIKey	MFLIHZYPLMNJKL-QPJJXVBHSA-N
XLogP	4.67
TPSA	101.90 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.10
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The IUPAC name of 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide (CID 167623118) is 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide is C/C=C/C(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(F)c(C4C=C(O)Cc5ccccc54)c(Cl)cc23)CC1.

What is the InChIKey of 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The InChIKey is MFLIHZYPLMNJKL-QPJJXVBHSA-N. The full InChI is InChI=1S/C31H34ClFN6O3/c1-4-7-26(42)38-12-14-39(15-13-38)30-23-18-24(32)27(22-17-20(40)16-19-8-5-6-9-21(19)22)28(33)29(23)35-31(36-30)34-11-10-25(41)37(2)3/h4-9,17-18,22,40H,10-16H2,1-3H3,(H,34,35,36)/b7-4+.

What are the key properties of 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide has a molecular weight of 593.10 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 167623118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).