5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

C26H27ClFN5O2 — CID 164904127

IUPAC5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
SMILESCN1CCC[C@H]1COc1nc(NCCN)c2cc(Cl)c(-c3cccc4cc(O)ccc34)c(F)c2n1
InChIInChI=1S/C26H27ClFN5O2/c1-33-11-3-5-16(33)14-35-26-31-24-20(25(32-26)30-10-9-29)13-21(27)22(23(24)28)19-6-2-4-15-12-17(34)7-8-18(15)19/h2,4,6-8,12-13,16,34H,3,5,9-11,14,29H2,1H3,(H,30,31,32)/t16-/m0/s1
InChIKeyYGKYRWOPILTBGM-INIZCTEOSA-N
MW495.99 g/mol
LogP4.79
Rot. Bonds7

About 5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 164904127) has the molecular formula C26H27ClFN5O2 and a molecular weight of 495.99 g/mol. Its IUPAC name is 5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
PubChem CID164904127
Molecular FormulaC26H27ClFN5O2
Molecular Weight495.99 g/mol
Exact Mass495.18
IUPAC Name5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
SMILESCN1CCC[C@H]1COc1nc(NCCN)c2cc(Cl)c(-c3cccc4cc(O)ccc34)c(F)c2n1
InChIInChI=1S/C26H27ClFN5O2/c1-33-11-3-5-16(33)14-35-26-31-24-20(25(32-26)30-10-9-29)13-21(27)22(23(24)28)19-6-2-4-15-12-17(34)7-8-18(15)19/h2,4,6-8,12-13,16,34H,3,5,9-11,14,29H2,1H3,(H,30,31,32)/t16-/m0/s1
InChIKeyYGKYRWOPILTBGM-INIZCTEOSA-N
XLogP4.79
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 174165222
4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 162766088
4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 171102292
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
4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 164878936
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 166063652
methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate
CID 167400331
N'-[7-(2-amino-1,3-benzoxazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]ethane-1,2-diamine;1-methylpyrrolidine
CID 164904188
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 165123914
7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 171102331

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (CID 164904127) is 5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is CN1CCC[C@H]1COc1nc(NCCN)c2cc(Cl)c(-c3cccc4cc(O)ccc34)c(F)c2n1.
What is the InChIKey of 5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?
The InChIKey is YGKYRWOPILTBGM-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27ClFN5O2/c1-33-11-3-5-16(33)14-35-26-31-24-20(25(32-26)30-10-9-29)13-21(27)22(23(24)28)19-6-2-4-15-12-17(34)7-8-18(15)19/h2,4,6-8,12-13,16,34H,3,5,9-11,14,29H2,1H3,(H,30,31,32)/t16-/m0/s1.
What are the key properties of 5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?
5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 495.99 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 164904127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).