N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine

C24H27ClFN7O — CID 164903996

IUPACN'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(NCCN)nc(OC[C@@H]3CCCN3C)nc2c1F
InChIInChI=1S/C24H27ClFN7O/c1-13-5-6-18-16(11-29-32-18)19(13)20-17(25)10-15-22(21(20)26)30-24(31-23(15)28-8-7-27)34-12-14-4-3-9-33(14)2/h5-6,10-11,14H,3-4,7-9,12,27H2,1-2H3,(H,29,32)(H,28,30,31)/t14-/m0/s1
InChIKeyKNEOEHOTKCQIKT-AWEZNQCLSA-N
MW483.98 g/mol
LogP4.12
Rot. Bonds7

About N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine

N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine (PubChem CID 164903996) has the molecular formula C24H27ClFN7O and a molecular weight of 483.98 g/mol. Its IUPAC name is N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine
PubChem CID164903996
Molecular FormulaC24H27ClFN7O
Molecular Weight483.98 g/mol
Exact Mass483.19
IUPAC NameN'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(NCCN)nc(OC[C@@H]3CCCN3C)nc2c1F
InChIInChI=1S/C24H27ClFN7O/c1-13-5-6-18-16(11-29-32-18)19(13)20-17(25)10-15-22(21(20)26)30-24(31-23(15)28-8-7-27)34-12-14-4-3-9-33(14)2/h5-6,10-11,14H,3-4,7-9,12,27H2,1-2H3,(H,29,32)(H,28,30,31)/t14-/m0/s1
InChIKeyKNEOEHOTKCQIKT-AWEZNQCLSA-N
XLogP4.12
TPSA104.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 164904127
6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline
CID 176991873
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 165123845
7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 171102331
N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide
CID 166489720
7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine
CID 176991913
N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
CID 171413158
1-[7-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 146642462
6-chloro-8-fluoro-7-(3-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylquinazoline
CID 174215282
7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 176991840
3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidine-1-carbonitrile
CID 166489946
1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 166028411

Frequently Asked Questions

What is the IUPAC name of N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine?
The IUPAC name of N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine (CID 164903996) is N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(NCCN)nc(OC[C@@H]3CCCN3C)nc2c1F.
What is the InChIKey of N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine?
The InChIKey is KNEOEHOTKCQIKT-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H27ClFN7O/c1-13-5-6-18-16(11-29-32-18)19(13)20-17(25)10-15-22(21(20)26)30-24(31-23(15)28-8-7-27)34-12-14-4-3-9-33(14)2/h5-6,10-11,14H,3-4,7-9,12,27H2,1-2H3,(H,29,32)(H,28,30,31)/t14-/m0/s1.
What are the key properties of N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine?
N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine has a molecular weight of 483.98 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 164903996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).