4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile

C54H56F4N18 — CID 137411639

IUPAC4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile
SMILESCc1ncccc1[C@H](Nc1cc(C#N)c2ncnc(NCC(C)(C)CC3CC3(C(F)F)n3cc([C@H](Nc4cc(C#N)c5ncnc(NCC(C)(C)C)c5c4)c4cccnc4C)nn3)c2c1)c1cn(C2(C(F)F)CC2)nn1
InChIInChI=1S/C54H56F4N18/c1-30-37(10-8-14-61-30)45(41-24-75(73-71-41)53(12-13-53)49(55)56)69-36-17-33(23-60)44-40(19-36)48(68-29-66-44)64-27-52(6,7)20-34-21-54(34,50(57)58)76-25-42(72-74-76)46(38-11-9-15-62-31(38)2)70-35-16-32(22-59)43-39(18-35)47(67-28-65-43)63-26-51(3,4)5/h8-11,14-19,24-25,28-29,34,45-46,49-50,69-70H,12-13,20-21,26-27H2,1-7H3,(H,63,65,67)(H,64,66,68)/t34?,45-,46+,54?/m0/s1
InChIKeyQNZMYAUASGYDAI-HGYQNHMYSA-N
MW1033.16 g/mol
LogP10.03
Rot. Bonds19

About 4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile

4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile (PubChem CID 137411639) has the molecular formula C54H56F4N18 and a molecular weight of 1033.16 g/mol. Its IUPAC name is 4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile.

Molecular Properties

Compound Name4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile
PubChem CID137411639
Molecular FormulaC54H56F4N18
Molecular Weight1033.16 g/mol
Exact Mass1032.49
IUPAC Name4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile
SMILESCc1ncccc1[C@H](Nc1cc(C#N)c2ncnc(NCC(C)(C)CC3CC3(C(F)F)n3cc([C@H](Nc4cc(C#N)c5ncnc(NCC(C)(C)C)c5c4)c4cccnc4C)nn3)c2c1)c1cn(C2(C(F)F)CC2)nn1
InChIInChI=1S/C54H56F4N18/c1-30-37(10-8-14-61-30)45(41-24-75(73-71-41)53(12-13-53)49(55)56)69-36-17-33(23-60)44-40(19-36)48(68-29-66-44)64-27-52(6,7)20-34-21-54(34,50(57)58)76-25-42(72-74-76)46(38-11-9-15-62-31(38)2)70-35-16-32(22-59)43-39(18-35)47(67-28-65-43)63-26-51(3,4)5/h8-11,14-19,24-25,28-29,34,45-46,49-50,69-70H,12-13,20-21,26-27H2,1-7H3,(H,63,65,67)(H,64,66,68)/t34?,45-,46+,54?/m0/s1
InChIKeyQNZMYAUASGYDAI-HGYQNHMYSA-N
XLogP10.03
TPSA234.46 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.16
LogP ≤ 510.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 124181318
CID 124181318
CID 124181658
CID 124181658
CID 124181803
CID 124181803
CID 136213679
CID 136213679
CID 136213688
CID 136213688
CID 136213696
CID 136213696
CID 136213711
CID 136213711
CID 136213681
CID 136213681
CID 44622169
CID 44622169
CID 58275369
CID 58275369
CID 58275490
CID 58275490
CID 67162249
CID 67162249

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile?
The IUPAC name of 4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile (CID 137411639) is 4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile.
What is the SMILES notation for 4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile?
The canonical SMILES for 4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile is Cc1ncccc1[C@H](Nc1cc(C#N)c2ncnc(NCC(C)(C)CC3CC3(C(F)F)n3cc([C@H](Nc4cc(C#N)c5ncnc(NCC(C)(C)C)c5c4)c4cccnc4C)nn3)c2c1)c1cn(C2(C(F)F)CC2)nn1.
What is the InChIKey of 4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile?
The InChIKey is QNZMYAUASGYDAI-HGYQNHMYSA-N. The full InChI is InChI=1S/C54H56F4N18/c1-30-37(10-8-14-61-30)45(41-24-75(73-71-41)53(12-13-53)49(55)56)69-36-17-33(23-60)44-40(19-36)48(68-29-66-44)64-27-52(6,7)20-34-21-54(34,50(57)58)76-25-42(72-74-76)46(38-11-9-15-62-31(38)2)70-35-16-32(22-59)43-39(18-35)47(67-28-65-43)63-26-51(3,4)5/h8-11,14-19,24-25,28-29,34,45-46,49-50,69-70H,12-13,20-21,26-27H2,1-7H3,(H,63,65,67)(H,64,66,68)/t34?,45-,46+,54?/m0/s1.
What are the key properties of 4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile?
4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile has a molecular weight of 1033.16 g/mol, XLogP of 10.03, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[4-[(R)-[[8-cyano-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]triazol-1-yl]-2-(difluoromethyl)cyclopropyl]-2,2-dimethylpropyl]amino]-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]quinazoline-8-carbonitrile is sourced from PubChem (CID 137411639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).