cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C20H25N5O3 — CID 122065822

IUPACcis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1
InChIInChI=1S/C20H25N5O3/c1-20(2)15(16(20)19(27)28)18(26)25-9-7-24(8-10-25)11-14-22-13-6-4-3-5-12(13)17(21)23-14/h3-6,15-16H,7-11H2,1-2H3,(H,27,28)(H2,21,22,23)/t15-,16+/m1/s1
InChIKeyDMVDUHHVRDDKLX-CVEARBPZSA-N
MW383.45 g/mol
LogP1.21
Rot. Bonds4

About cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122065822) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122065822
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Namecis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1
InChIInChI=1S/C20H25N5O3/c1-20(2)15(16(20)19(27)28)18(26)25-9-7-24(8-10-25)11-14-22-13-6-4-3-5-12(13)17(21)23-14/h3-6,15-16H,7-11H2,1-2H3,(H,27,28)(H2,21,22,23)/t15-,16+/m1/s1
InChIKeyDMVDUHHVRDDKLX-CVEARBPZSA-N
XLogP1.21
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 37129641
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 37131062
1-[(4-aminoquinazolin-2-yl)methyl]-4-methylpiperidin-4-ol
CID 80702487
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid
CID 167806447
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 37132816
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 34953369
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 37132776
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 37131059
2-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]quinazolin-4-amine
CID 115304884
4-[(4-methylquinazolin-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 75386144
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 33120826
N-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]prop-2-enamide
CID 166411504

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122065822) is cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1.
What is the InChIKey of cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DMVDUHHVRDDKLX-CVEARBPZSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-20(2)15(16(20)19(27)28)18(26)25-9-7-24(8-10-25)11-14-22-13-6-4-3-5-12(13)17(21)23-14/h3-6,15-16H,7-11H2,1-2H3,(H,27,28)(H2,21,22,23)/t15-,16+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).