3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide

C32H36ClFN6O3 — CID 167257355

IUPAC3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide
SMILESC/C=C/C(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(F)c(C4c5ccccc5CC5(O)C[C@H]45)c(Cl)cc23)CC1
InChIInChI=1S/C32H36ClFN6O3/c1-4-7-25(42)39-12-14-40(15-13-39)30-21-16-23(33)27(26-20-9-6-5-8-19(20)17-32(43)18-22(26)32)28(34)29(21)36-31(37-30)35-11-10-24(41)38(2)3/h4-9,16,22,26,43H,10-15,17-18H2,1-3H3,(H,35,36,37)/b7-4+/t22-,26?,32?/m1/s1
InChIKeyJUVIODAHQATERW-SJZDJCSSSA-N
MW607.13 g/mol
LogP3.98
Rot. Bonds7

About 3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide

3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide (PubChem CID 167257355) has the molecular formula C32H36ClFN6O3 and a molecular weight of 607.13 g/mol. Its IUPAC name is 3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide
PubChem CID167257355
Molecular FormulaC32H36ClFN6O3
Molecular Weight607.13 g/mol
Exact Mass606.25
IUPAC Name3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide
SMILESC/C=C/C(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(F)c(C4c5ccccc5CC5(O)C[C@H]45)c(Cl)cc23)CC1
InChIInChI=1S/C32H36ClFN6O3/c1-4-7-25(42)39-12-14-40(15-13-39)30-21-16-23(33)27(26-20-9-6-5-8-19(20)17-32(43)18-22(26)32)28(34)29(21)36-31(37-30)35-11-10-24(41)38(2)3/h4-9,16,22,26,43H,10-15,17-18H2,1-3H3,(H,35,36,37)/b7-4+/t22-,26?,32?/m1/s1
InChIKeyJUVIODAHQATERW-SJZDJCSSSA-N
XLogP3.98
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.13
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide (CID 167257355) is 3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide is C/C=C/C(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(F)c(C4c5ccccc5CC5(O)C[C@H]45)c(Cl)cc23)CC1.
What is the InChIKey of 3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide?
The InChIKey is JUVIODAHQATERW-SJZDJCSSSA-N. The full InChI is InChI=1S/C32H36ClFN6O3/c1-4-7-25(42)39-12-14-40(15-13-39)30-21-16-23(33)27(26-20-9-6-5-8-19(20)17-32(43)18-22(26)32)28(34)29(21)36-31(37-30)35-11-10-24(41)38(2)3/h4-9,16,22,26,43H,10-15,17-18H2,1-3H3,(H,35,36,37)/b7-4+/t22-,26?,32?/m1/s1.
What are the key properties of 3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide?
3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide has a molecular weight of 607.13 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 167257355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).