(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one

C25H24ClN5O — CID 54143172

IUPAC(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1Cc1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C25H24ClN5O/c1-16-25(32)31(14-18-3-7-22-23(11-18)28-15-29-24(22)27)9-8-30(16)13-17-2-4-20-12-21(26)6-5-19(20)10-17/h2-7,10-12,15-16H,8-9,13-14H2,1H3,(H2,27,28,29)/t16-/m0/s1
InChIKeyOCMQMXOWCUTTLQ-INIZCTEOSA-N
MW445.95 g/mol
LogP4.25
Rot. Bonds4

About (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one (PubChem CID 54143172) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one
PubChem CID54143172
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1Cc1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C25H24ClN5O/c1-16-25(32)31(14-18-3-7-22-23(11-18)28-15-29-24(22)27)9-8-30(16)13-17-2-4-20-12-21(26)6-5-19(20)10-17/h2-7,10-12,15-16H,8-9,13-14H2,1H3,(H2,27,28,29)/t16-/m0/s1
InChIKeyOCMQMXOWCUTTLQ-INIZCTEOSA-N
XLogP4.25
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one (CID 54143172) is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one is C[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1Cc1ccc2cc(Cl)ccc2c1.
What is the InChIKey of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one?
The InChIKey is OCMQMXOWCUTTLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24ClN5O/c1-16-25(32)31(14-18-3-7-22-23(11-18)28-15-29-24(22)27)9-8-30(16)13-17-2-4-20-12-21(26)6-5-19(20)10-17/h2-7,10-12,15-16H,8-9,13-14H2,1H3,(H2,27,28,29)/t16-/m0/s1.
What are the key properties of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one?
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one has a molecular weight of 445.95 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 54143172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).