1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one

C23H26FN5O — CID 162659429

IUPAC1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncncc23)[C@@H](C)C1
InChIInChI=1S/C23H26FN5O/c1-16-11-19(24)12-26-23(16)28-9-10-29(17(2)14-28)22(30)8-4-6-18-5-3-7-21-20(18)13-25-15-27-21/h3,5,7,11-13,15,17H,4,6,8-10,14H2,1-2H3/t17-/m0/s1
InChIKeyNRKKMSUKSNWSAW-KRWDZBQOSA-N
MW407.49 g/mol
LogP3.53
Rot. Bonds5

About 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one

1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one (PubChem CID 162659429) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one
PubChem CID162659429
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncncc23)[C@@H](C)C1
InChIInChI=1S/C23H26FN5O/c1-16-11-19(24)12-26-23(16)28-9-10-29(17(2)14-28)22(30)8-4-6-18-5-3-7-21-20(18)13-25-15-27-21/h3,5,7,11-13,15,17H,4,6,8-10,14H2,1-2H3/t17-/m0/s1
InChIKeyNRKKMSUKSNWSAW-KRWDZBQOSA-N
XLogP3.53
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one?
The IUPAC name of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one (CID 162659429) is 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one.
What is the SMILES notation for 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one?
The canonical SMILES for 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one is Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncncc23)[C@@H](C)C1.
What is the InChIKey of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one?
The InChIKey is NRKKMSUKSNWSAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-16-11-19(24)12-26-23(16)28-9-10-29(17(2)14-28)22(30)8-4-6-18-5-3-7-21-20(18)13-25-15-27-21/h3,5,7,11-13,15,17H,4,6,8-10,14H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one?
1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one has a molecular weight of 407.49 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one is sourced from PubChem (CID 162659429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).