(2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide

C50H55ClN12O6 — CID 159558618

IUPAC(2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc4[nH]cc(Cl)c4c3)c2cc1O[C@H]1C[C@H](C(=O)N(C)C)N(C)C1.COc1cc2ncnc(Nc3ccc4[nH]ccc4c3)c2cc1O[C@H]1C[C@H](C(=O)N(C)C)N(C)C1
InChIInChI=1S/C25H27ClN6O3.C25H28N6O3/c1-31(2)25(33)21-8-15(12-32(21)3)35-23-9-17-20(10-22(23)34-4)28-13-29-24(17)30-14-5-6-19-16(7-14)18(26)11-27-19;1-30(2)25(32)21-10-17(13-31(21)3)34-23-11-18-20(12-22(23)33-4)27-14-28-24(18)29-16-5-6-19-15(9-16)7-8-26-19/h5-7,9-11,13,15,21,27H,8,12H2,1-4H3,(H,28,29,30);5-9,11-12,14,17,21,26H,10,13H2,1-4H3,(H,27,28,29)/t15-,21+;17-,21+/m00/s1
InChIKeyMGHVGTQZMFMOGC-IGZRMORVSA-N
MW955.52 g/mol
LogP7.46
Rot. Bonds12

About (2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide

(2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide (PubChem CID 159558618) has the molecular formula C50H55ClN12O6 and a molecular weight of 955.52 g/mol. Its IUPAC name is (2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide
PubChem CID159558618
Molecular FormulaC50H55ClN12O6
Molecular Weight955.52 g/mol
Exact Mass954.41
IUPAC Name(2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc4[nH]cc(Cl)c4c3)c2cc1O[C@H]1C[C@H](C(=O)N(C)C)N(C)C1.COc1cc2ncnc(Nc3ccc4[nH]ccc4c3)c2cc1O[C@H]1C[C@H](C(=O)N(C)C)N(C)C1
InChIInChI=1S/C25H27ClN6O3.C25H28N6O3/c1-31(2)25(33)21-8-15(12-32(21)3)35-23-9-17-20(10-22(23)34-4)28-13-29-24(17)30-14-5-6-19-16(7-14)18(26)11-27-19;1-30(2)25(32)21-10-17(13-31(21)3)34-23-11-18-20(12-22(23)33-4)27-14-28-24(18)29-16-5-6-19-15(9-16)7-8-26-19/h5-7,9-11,13,15,21,27H,8,12H2,1-4H3,(H,28,29,30);5-9,11-12,14,17,21,26H,10,13H2,1-4H3,(H,27,28,29)/t15-,21+;17-,21+/m00/s1
InChIKeyMGHVGTQZMFMOGC-IGZRMORVSA-N
XLogP7.46
TPSA191.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.52
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide
CID 11213636
(2R,4S)-4-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide
CID 69452383
(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide
CID 58815416
(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide
CID 58815439
(4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide
CID 91291086
(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methoxy-1-methylpyrrolidine-2-carboxamide
CID 87837217
N-(1H-indol-5-yl)-6-methoxy-7-methylquinazolin-4-amine
CID 23537228
N-(1H-indol-5-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine;hydrochloride
CID 22030547
N-(3,4-dichlorophenyl)-6-methoxy-7-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]quinazolin-4-amine;hydrochloride
CID 66838541
N-(1H-indol-5-yl)-6-iodo-7-methoxyquinazolin-4-amine
CID 15521323
(2S,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-methylpyrrolidine-2-carboxamide
CID 58815379
N-(1H-indol-5-yl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 22030671

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide (CID 159558618) is (2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide is COc1cc2ncnc(Nc3ccc4[nH]cc(Cl)c4c3)c2cc1O[C@H]1C[C@H](C(=O)N(C)C)N(C)C1.COc1cc2ncnc(Nc3ccc4[nH]ccc4c3)c2cc1O[C@H]1C[C@H](C(=O)N(C)C)N(C)C1.
What is the InChIKey of (2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide?
The InChIKey is MGHVGTQZMFMOGC-IGZRMORVSA-N. The full InChI is InChI=1S/C25H27ClN6O3.C25H28N6O3/c1-31(2)25(33)21-8-15(12-32(21)3)35-23-9-17-20(10-22(23)34-4)28-13-29-24(17)30-14-5-6-19-16(7-14)18(26)11-27-19;1-30(2)25(32)21-10-17(13-31(21)3)34-23-11-18-20(12-22(23)33-4)27-14-28-24(18)29-16-5-6-19-15(9-16)7-8-26-19/h5-7,9-11,13,15,21,27H,8,12H2,1-4H3,(H,28,29,30);5-9,11-12,14,17,21,26H,10,13H2,1-4H3,(H,27,28,29)/t15-,21+;17-,21+/m00/s1.
What are the key properties of (2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide?
(2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide has a molecular weight of 955.52 g/mol, XLogP of 7.46, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[4-[(3-chloro-1H-indol-5-yl)amino]-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide;(2R,4S)-4-[4-(1H-indol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 159558618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).