[1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol

C22H24ClN5O — CID 72706608

IUPAC[1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol
SMILESCN(C)c1nc(/C=C/c2cccc(N3CCC(CO)C3)n2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H24ClN5O/c1-27(2)22-18-12-16(23)6-8-19(18)25-20(26-22)9-7-17-4-3-5-21(24-17)28-11-10-15(13-28)14-29/h3-9,12,15,29H,10-11,13-14H2,1-2H3/b9-7+
InChIKeyMAMFOHPRHXLJLC-VQHVLOKHSA-N
MW409.92 g/mol
LogP3.73
Rot. Bonds5

About [1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol

[1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol (PubChem CID 72706608) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is [1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol
PubChem CID72706608
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name[1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol
SMILESCN(C)c1nc(/C=C/c2cccc(N3CCC(CO)C3)n2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H24ClN5O/c1-27(2)22-18-12-16(23)6-8-19(18)25-20(26-22)9-7-17-4-3-5-21(24-17)28-11-10-15(13-28)14-29/h3-9,12,15,29H,10-11,13-14H2,1-2H3/b9-7+
InChIKeyMAMFOHPRHXLJLC-VQHVLOKHSA-N
XLogP3.73
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol (CID 72706608) is [1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol is CN(C)c1nc(/C=C/c2cccc(N3CCC(CO)C3)n2)nc2ccc(Cl)cc12.
What is the InChIKey of [1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol?
The InChIKey is MAMFOHPRHXLJLC-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H24ClN5O/c1-27(2)22-18-12-16(23)6-8-19(18)25-20(26-22)9-7-17-4-3-5-21(24-17)28-11-10-15(13-28)14-29/h3-9,12,15,29H,10-11,13-14H2,1-2H3/b9-7+.
What are the key properties of [1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol?
[1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol has a molecular weight of 409.92 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[(E)-2-[6-chloro-4-(dimethylamino)quinazolin-2-yl]ethenyl]-2-pyridinyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72706608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).