1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C41H49ClFN9O — CID 135388900

IUPAC1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5[nH]nc(N(CC)Cc6ccc(C)c(C)c6)c45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C41H49ClFN9O/c1-10-33(53)51-18-27(7)52(19-26(51)6)39-30-17-31(42)35(37(43)38(30)44-41(45-39)50-21-29(22-50)48(8)9)34-24(4)13-15-32-36(34)40(47-46-32)49(11-2)20-28-14-12-23(3)25(5)16-28/h10,12-17,26-27,29H,1,11,18-22H2,2-9H3,(H,46,47)/t26-,27+/m1/s1
InChIKeyBDPLCLTVXHDERH-SXOMAYOGSA-N
MW738.36 g/mol
LogP7.28
Rot. Bonds9

About 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 135388900) has the molecular formula C41H49ClFN9O and a molecular weight of 738.36 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID135388900
Molecular FormulaC41H49ClFN9O
Molecular Weight738.36 g/mol
Exact Mass737.37
IUPAC Name1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5[nH]nc(N(CC)Cc6ccc(C)c(C)c6)c45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C41H49ClFN9O/c1-10-33(53)51-18-27(7)52(19-26(51)6)39-30-17-31(42)35(37(43)38(30)44-41(45-39)50-21-29(22-50)48(8)9)34-24(4)13-15-32-36(34)40(47-46-32)49(11-2)20-28-14-12-23(3)25(5)16-28/h10,12-17,26-27,29H,1,11,18-22H2,2-9H3,(H,46,47)/t26-,27+/m1/s1
InChIKeyBDPLCLTVXHDERH-SXOMAYOGSA-N
XLogP7.28
TPSA87.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.36
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 135388900) is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5[nH]nc(N(CC)Cc6ccc(C)c(C)c6)c45)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is BDPLCLTVXHDERH-SXOMAYOGSA-N. The full InChI is InChI=1S/C41H49ClFN9O/c1-10-33(53)51-18-27(7)52(19-26(51)6)39-30-17-31(42)35(37(43)38(30)44-41(45-39)50-21-29(22-50)48(8)9)34-24(4)13-15-32-36(34)40(47-46-32)49(11-2)20-28-14-12-23(3)25(5)16-28/h10,12-17,26-27,29H,1,11,18-22H2,2-9H3,(H,46,47)/t26-,27+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 738.36 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methyl-ethylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135388900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).