N-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide

C23H20ClN5O — CID 71583602

IUPACN-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)cc(Cl)c3n2)cc1
InChIInChI=1S/C23H20ClN5O/c1-14(27-15(2)30)16-3-5-20(6-4-16)28-23-26-13-19-11-18(12-21(24)22(19)29-23)17-7-9-25-10-8-17/h3-14H,1-2H3,(H,27,30)(H,26,28,29)/t14-/m1/s1
InChIKeyRGVHQBDVDQIYNS-CQSZACIVSA-N
MW417.90 g/mol
LogP5.29
Rot. Bonds5

About N-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide

N-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide (PubChem CID 71583602) has the molecular formula C23H20ClN5O and a molecular weight of 417.90 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
PubChem CID71583602
Molecular FormulaC23H20ClN5O
Molecular Weight417.90 g/mol
Exact Mass417.14
IUPAC NameN-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)cc(Cl)c3n2)cc1
InChIInChI=1S/C23H20ClN5O/c1-14(27-15(2)30)16-3-5-20(6-4-16)28-23-26-13-19-11-18(12-21(24)22(19)29-23)17-7-9-25-10-8-17/h3-14H,1-2H3,(H,27,30)(H,26,28,29)/t14-/m1/s1
InChIKeyRGVHQBDVDQIYNS-CQSZACIVSA-N
XLogP5.29
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide (CID 71583602) is N-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide is CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)cc(Cl)c3n2)cc1.
What is the InChIKey of N-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide?
The InChIKey is RGVHQBDVDQIYNS-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20ClN5O/c1-14(27-15(2)30)16-3-5-20(6-4-16)28-23-26-13-19-11-18(12-21(24)22(19)29-23)17-7-9-25-10-8-17/h3-14H,1-2H3,(H,27,30)(H,26,28,29)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide?
N-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide has a molecular weight of 417.90 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[(8-chloro-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide is sourced from PubChem (CID 71583602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).