(1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide

C34H37ClFN5O4S — CID 176973143

IUPAC(1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide
SMILESC=C(C)c1c(NS(=O)(=O)c2cc(Cl)cc3c2CC[C@@H]3O)ccc(F)c1-c1ccc2nc(NC3CCN(CCOC)CC3)ncc2c1
InChIInChI=1S/C34H37ClFN5O4S/c1-20(2)32-29(40-46(43,44)31-18-23(35)17-26-25(31)5-9-30(26)42)8-6-27(36)33(32)21-4-7-28-22(16-21)19-37-34(39-28)38-24-10-12-41(13-11-24)14-15-45-3/h4,6-8,16-19,24,30,40,42H,1,5,9-15H2,2-3H3,(H,37,38,39)/t30-/m0/s1
InChIKeyCVJQXHWQINXTEA-PMERELPUSA-N
MW666.22 g/mol
LogP6.43
Rot. Bonds10

About (1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide

(1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide (PubChem CID 176973143) has the molecular formula C34H37ClFN5O4S and a molecular weight of 666.22 g/mol. Its IUPAC name is (1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide.

Molecular Properties

Compound Name(1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide
PubChem CID176973143
Molecular FormulaC34H37ClFN5O4S
Molecular Weight666.22 g/mol
Exact Mass665.22
IUPAC Name(1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide
SMILESC=C(C)c1c(NS(=O)(=O)c2cc(Cl)cc3c2CC[C@@H]3O)ccc(F)c1-c1ccc2nc(NC3CCN(CCOC)CC3)ncc2c1
InChIInChI=1S/C34H37ClFN5O4S/c1-20(2)32-29(40-46(43,44)31-18-23(35)17-26-25(31)5-9-30(26)42)8-6-27(36)33(32)21-4-7-28-22(16-21)19-37-34(39-28)38-24-10-12-41(13-11-24)14-15-45-3/h4,6-8,16-19,24,30,40,42H,1,5,9-15H2,2-3H3,(H,37,38,39)/t30-/m0/s1
InChIKeyCVJQXHWQINXTEA-PMERELPUSA-N
XLogP6.43
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.22
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide?
The IUPAC name of (1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide (CID 176973143) is (1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide.
What is the SMILES notation for (1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide?
The canonical SMILES for (1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide is C=C(C)c1c(NS(=O)(=O)c2cc(Cl)cc3c2CC[C@@H]3O)ccc(F)c1-c1ccc2nc(NC3CCN(CCOC)CC3)ncc2c1.
What is the InChIKey of (1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide?
The InChIKey is CVJQXHWQINXTEA-PMERELPUSA-N. The full InChI is InChI=1S/C34H37ClFN5O4S/c1-20(2)32-29(40-46(43,44)31-18-23(35)17-26-25(31)5-9-30(26)42)8-6-27(36)33(32)21-4-7-28-22(16-21)19-37-34(39-28)38-24-10-12-41(13-11-24)14-15-45-3/h4,6-8,16-19,24,30,40,42H,1,5,9-15H2,2-3H3,(H,37,38,39)/t30-/m0/s1.
What are the key properties of (1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide?
(1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide has a molecular weight of 666.22 g/mol, XLogP of 6.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide is sourced from PubChem (CID 176973143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).