methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

C25H39N5O2 — CID 58809267

IUPACmethyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(CCC(C)(C)C)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C25H39N5O2/c1-18(2)22(24(31)32-6)28-23-19-9-7-8-10-20(19)26-21(27-23)17-30-15-13-29(14-16-30)12-11-25(3,4)5/h7-10,18,22H,11-17H2,1-6H3,(H,26,27,28)/t22-/m0/s1
InChIKeyRQJFRVDLFSASFN-QFIPXVFZSA-N
MW441.62 g/mol
LogP3.79
Rot. Bonds8

About methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 58809267) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
PubChem CID58809267
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC Namemethyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(CCC(C)(C)C)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C25H39N5O2/c1-18(2)22(24(31)32-6)28-23-19-9-7-8-10-20(19)26-21(27-23)17-30-15-13-29(14-16-30)12-11-25(3,4)5/h7-10,18,22H,11-17H2,1-6H3,(H,26,27,28)/t22-/m0/s1
InChIKeyRQJFRVDLFSASFN-QFIPXVFZSA-N
XLogP3.79
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (CID 58809267) is methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(CCC(C)(C)C)CC2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The InChIKey is RQJFRVDLFSASFN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H39N5O2/c1-18(2)22(24(31)32-6)28-23-19-9-7-8-10-20(19)26-21(27-23)17-30-15-13-29(14-16-30)12-11-25(3,4)5/h7-10,18,22H,11-17H2,1-6H3,(H,26,27,28)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate has a molecular weight of 441.62 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 58809267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).